------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.68699E-01 :EFG001: EFG = 9.39408 *10**21 V / m**2 V20 TOT/SRF= 8.13551 -0.00329 V22 TOT/SRF= 0.01246 0.00004 V22M TOT/SRF= -0.01065 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.68458 -0.01065 0.00000 -4.68065 0.00000 0.00000 -0.01065 -4.70950 0.00000 0.00000 -4.71343 0.00000 0.00000 0.00000 9.39408 0.00000 0.00000 9.39408 MAIN DIRECTIONS OF THE EFG 1.0000 0.3692 0.0000 -0.3692 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 20.3 :ETA001: ASYMM. ETA = 0.00349 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.68672E-01 :EFG002: EFG = 9.39372 *10**21 V / m**2 V20 TOT/SRF= 8.13520 -0.00329 V22 TOT/SRF= 0.01244 0.00004 V22M TOT/SRF= 0.01061 0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.68442 0.01061 0.00000 -4.68051 0.00000 0.00000 0.01061 -4.70930 0.00000 0.00000 -4.71321 0.00000 0.00000 0.00000 9.39372 0.00000 0.00000 9.39372 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3685 0.0000 0.3685 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 20.2 :ETA002: ASYMM. ETA = 0.00348 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28110E+00 :EFG003: EFG = -7.31785 *10**21 V / m**2 V20 TOT/SRF= -6.33744 -0.04725 V22 TOT/SRF= 0.00114 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.66006 0.00000 0.00000 3.66006 0.00000 0.00000 0.00000 3.65779 0.00000 0.00000 3.65779 0.00000 0.00000 0.00000 -7.31785 0.00000 0.00000 -7.31785 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0006 0.0000 0.0006 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00031 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.26037E+00 :EFG004: EFG = -7.34254 *10**21 V / m**2 V20 TOT/SRF= -6.35882 -0.04378 V22 TOT/SRF= 0.00024 -0.00000 V22M TOT/SRF= 3.47595 0.02930 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.67151 3.47595 0.00000 7.14722 0.00000 0.00000 3.47595 3.67103 0.00000 0.00000 0.19531 0.00000 0.00000 0.00000 -7.34254 0.00000 0.00000 -7.34254 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9999 0.0000 0.9999 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94680 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.26037E+00 :EFG005: EFG = -7.34256 *10**21 V / m**2 V20 TOT/SRF= -6.35884 -0.04378 V22 TOT/SRF= 0.00025 -0.00001 V22M TOT/SRF= -3.47595 -0.02930 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.67153 -3.47595 0.00000 7.14723 0.00000 0.00000 -3.47595 3.67102 0.00000 0.00000 0.19532 0.00000 0.00000 0.00000 -7.34256 0.00000 0.00000 -7.34256 MAIN DIRECTIONS OF THE EFG 1.0000 0.9999 0.0000 -0.9999 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.94680 ATOMNUMBER= 6 O VCOUL-ZERO = 0.62958E+00 :EFG006: EFG = 12.93175 *10**21 V / m**2 V20 TOT/SRF= 11.19922 0.93037 V22 TOT/SRF= 0.00099 0.00002 V22M TOT/SRF= 0.00000 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.46489 0.00000 0.00000 -6.46489 0.00000 0.00000 0.00000 -6.46686 0.00000 0.00000 -6.46686 0.00000 0.00000 0.00000 12.93175 0.00000 0.00000 12.93175 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0003 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00015 ATOMNUMBER= 7 O VCOUL-ZERO = 0.68010E+00 :EFG007: EFG = 9.20773 *10**21 V / m**2 V20 TOT/SRF= 7.97412 0.58541 V22 TOT/SRF= 0.00182 0.00002 V22M TOT/SRF= -0.06805 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.60204 -0.06805 0.00000 -4.53578 0.00000 0.00000 -0.06805 -4.60569 0.00000 0.00000 -4.67194 0.00000 0.00000 0.00000 9.20773 0.00000 0.00000 9.20773 MAIN DIRECTIONS OF THE EFG 1.0000 0.9735 0.0000 -0.9735 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.2 :ETA007: ASYMM. ETA = 0.01479 ATOMNUMBER= 8 O VCOUL-ZERO = 0.68012E+00 :EFG008: EFG = 9.20783 *10**21 V / m**2 V20 TOT/SRF= 7.97421 0.58540 V22 TOT/SRF= 0.00183 0.00002 V22M TOT/SRF= 0.06805 0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.60209 0.06805 0.00000 -4.53584 0.00000 0.00000 0.06805 -4.60574 0.00000 0.00000 -4.67199 0.00000 0.00000 0.00000 9.20783 0.00000 0.00000 9.20783 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9735 0.0000 0.9735 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.2 :ETA008: ASYMM. ETA = 0.01479 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58466E+00 :EFG009: EFG = 12.39754 *10**21 V / m**2 V20 TOT/SRF= -5.43690 -0.42489 V22 TOT/SRF= 0.00089 0.00002 V22M TOT/SRF= 9.25855 0.80093 V21 TOT/SRF= 0.27380 -0.01989 V21M TOT/SRF= -0.27324 0.01991 3.13988 9.25855 0.27380 12.39754 0.00000 0.00000 9.25855 3.13811 -0.27324 0.00000 -5.80393 0.00000 0.27380 -0.27324 -6.27799 0.00000 0.00000 -6.59361 MAIN DIRECTIONS OF THE EFG 1.0000 0.8665 -0.5770 0.9999 -0.8667 0.5770 0.0000 1.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 46.2 :ETA009: ASYMM. ETA = 0.06370 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58466E+00 :EFG010: EFG = 12.39755 *10**21 V / m**2 V20 TOT/SRF= -5.43689 -0.42489 V22 TOT/SRF= 0.00095 0.00001 V22M TOT/SRF= -9.25856 -0.80093 V21 TOT/SRF= 0.27380 -0.01989 V21M TOT/SRF= 0.27324 -0.01991 3.13994 -9.25856 0.27380 12.39755 0.00000 0.00000 -9.25856 3.13804 0.27324 0.00000 -5.80393 0.00000 0.27380 0.27324 -6.27798 0.00000 0.00000 -6.59361 MAIN DIRECTIONS OF THE EFG 1.0000 0.8665 -0.5770 -0.9999 0.8666 -0.5770 0.0000 1.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 46.2 :ETA010: ASYMM. ETA = 0.06370 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 388.434990732 0.000000000 0.000000000 -388.434990732 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 388.369287818 0.000000000 0.000000000 388.369287818 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000261097 0.000000000 0.000000000 0.000261097 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 94.467127689 0.000000000 0.000000000 -94.467127689 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 94.487464864 0.000000000 0.000000000 94.487464864 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.037015367 0.000000000 0.000000000 -0.037015367 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.173374176 0.000000000 0.000000000 389.173374176 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.136301042 0.000000000 0.000000000 -389.136301042 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 338.607928465 -238.021465138 237.906084828 -37.440701845 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 338.607788209 -237.965966622 -237.961374230 -37.440851218 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1316724E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1316724E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1316727E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1316727E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3031675E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3031675E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5091580E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5091580E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5091580E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5091580E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1073556E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1073556E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5636040E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5636040E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5636054E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5636054E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1469282E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1469282E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1473714E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1473714E-02 :DEN : DENSITY INTEGRAL = -143849.57450814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64887 -0.64887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53716 0.53716 :VZERO:v0,v0c,v0x -1.50913 -0.64887 -0.86026 v5,v5c,v5x -1.50913 -0.64887 -0.86026 :VZERY:v0,v0c,v0x -0.08873 0.53716 -0.62589 v5,v5c,v5x -0.08873 0.53716 -0.62589 :VZERX:v0,v0c,v0x -0.08872 0.53717 -0.62589 v5,v5c,v5x -0.08872 0.53717 -0.62589 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3013 E(BOTTOM)= -6.484 E(TOP)= -6.118 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1564 E(BOTTOM)= -3.639 E(TOP)= -2.674 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6505 E(BOTTOM)= -3.664 E(TOP)= -3.637 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.534 E(TOP)= -200.000 2 -1 150 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3012 E(BOTTOM)= -6.484 E(TOP)= -6.118 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1563 E(BOTTOM)= -3.639 E(TOP)= -2.674 3 4 153 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6504 E(BOTTOM)= -3.664 E(TOP)= -3.637 0 1 145 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.534 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9437 E(BOTTOM)= -2.396 E(TOP)= -1.492 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5597 E(BOTTOM)= -1.254 E(TOP)= 0.135 2 3 176 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9626 E(BOTTOM)= -2.415 E(TOP)= -1.510 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5788 E(BOTTOM)= -1.274 E(TOP)= 0.116 2 3 173 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9626 E(BOTTOM)= -2.415 E(TOP)= -1.510 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5788 E(BOTTOM)= -1.274 E(TOP)= 0.116 2 3 176 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6586 E(BOTTOM)= -1.749 E(TOP)= 0.432 1 2 211 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6266 E(BOTTOM)= -1.713 E(TOP)= 0.459 1 2 208 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6266 E(BOTTOM)= -1.713 E(TOP)= 0.459 1 2 210 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6905 E(BOTTOM)= -1.785 E(TOP)= 0.404 1 2 210 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6905 E(BOTTOM)= -1.785 E(TOP)= 0.404 1 2 210 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2650343 -6.2650339 -6.2650106 -6.2650068 -6.2648742 :EIG00006: -6.2648741 -6.2648454 -6.2648453 -3.6547025 -3.6546826 :EIG00011: -3.6546624 -3.6546476 -3.6546125 -3.6546085 -3.6546040 :EIG00016: -3.6545841 -3.6527953 -3.6527891 -3.6527772 -3.6527761 :EIG00021: -3.6527728 -3.6527563 -3.6527558 -3.6527450 -3.6527316 :EIG00026: -3.6527294 -3.6527033 -3.6527023 -3.6527005 -3.6526959 :EIG00031: -3.6526823 -3.6526811 -3.6465897 -3.6465615 -3.6465173 :EIG00036: -3.6465013 -3.6464996 -3.6464985 -3.6464557 -3.6464426 :EIG00041: -3.6446086 -3.6446060 -3.6445967 -3.6445923 -3.6445716 :EIG00046: -3.6445697 -3.6445627 -3.6445601 -3.6445444 -3.6445423 :EIG00051: -3.6445397 -3.6445352 -3.6445131 -3.6445103 -3.6445053 :EIG00056: -3.6445030 -3.6364939 -3.6364812 -3.6364428 -3.6364386 :EIG00061: -3.6364346 -3.6364050 -3.6363821 -3.6363794 -3.0917226 :EIG00066: -3.0916788 -3.0916026 -3.0916020 -3.0913125 -3.0912924 :EIG00071: -3.0912667 -3.0912665 -3.0870857 -3.0870841 -3.0870629 :EIG00076: -3.0870613 -3.0870541 -3.0870528 -3.0870298 -3.0870284 :EIG00081: -3.0860665 -3.0860453 -3.0860441 -3.0860439 -3.0860331 :EIG00086: -3.0860195 -3.0860106 -3.0860088 -1.9101612 -1.9101424 :EIG00091: -1.9066381 -1.9066152 -1.9057947 -1.9057947 -1.9057792 :EIG00096: -1.9057792 -1.8891446 -1.8891405 -1.8864898 -1.8864898 :EIG00101: -0.8524444 -0.8508320 -0.8416482 -0.8392293 -0.7951911 :EIG00106: -0.7951881 -0.7837046 -0.7836989 -0.7638681 -0.7638012 :EIG00111: -0.7613499 -0.7613400 -0.7566308 -0.7565662 -0.7557821 :EIG00116: -0.7555567 -0.7434961 -0.7434856 -0.7428961 -0.7372958 :EIG00121: -0.7181457 -0.7110334 -0.7110315 -0.7092173 -0.7048508 :EIG00126: -0.7031984 -0.7031983 -0.7007432 -0.6066132 -0.6062882 :EIG00131: -0.6041972 -0.6031987 -0.5955335 -0.5950435 -0.5946270 :EIG00136: -0.5923064 -0.5912704 -0.5905925 -0.5866792 -0.5856425 :EIG00141: -0.5836259 -0.5819645 -0.5785381 -0.5778811 -0.5775539 :EIG00146: -0.5695243 -0.5680146 -0.5680123 -0.5648178 -0.5644428 :EIG00151: -0.5620418 -0.5615997 -0.5614501 -0.5609967 -0.5605317 :EIG00156: -0.5600015 -0.5595678 -0.5588553 -0.5576016 -0.5523812 :EIG00161: -0.5523623 -0.5522785 -0.5332229 -0.5321695 0.0151241 :EIG00166: 0.0151246 0.0152603 0.0152970 0.0219872 0.0219975 :EIG00171: 0.0221144 0.0221553 0.0932041 0.0933856 0.0934096 :EIG00176: 0.0964320 0.1001307 0.1001499 0.1215181 0.1215377 :EIG00181: 0.1659739 0.1660385 0.1683343 0.1683916 0.1837245 :EIG00186: 0.1838860 0.1861858 0.1863735 0.2244102 0.2248509 :EIG00191: 0.2254645 0.2259090 0.2272194 0.2312735 0.2319386 :EIG00196: 0.2322209 0.2323334 0.2362092 0.2517565 0.2517807 :EIG00201: 0.2602190 0.2645318 0.2659549 0.2690203 0.2707344 :EIG00206: 0.2811387 0.3085166 0.3096788 0.3127130 0.3139767 :EIG00211: 0.3141585 0.3235324 0.3311433 0.3312046 0.3588277 :EIG00216: 0.3593500 0.3639777 0.3646215 0.3682362 0.3684106 :EIG00221: 0.3715652 0.3740171 0.3741351 0.3750081 0.3785198 :EIG00226: 0.3788809 0.3828415 0.3853974 0.3871920 0.3918437 :EIG00231: 0.3921174 0.3942266 0.3980391 0.4019297 0.4032603 :EIG00236: 0.4087942 0.4119160 0.4136201 0.4149940 0.4181765 :EIG00241: 0.4190933 0.4213892 0.4224851 0.4234999 0.4283490 :EIG00246: 0.4307083 0.4311263 0.4324904 0.4349612 0.4356087 :EIG00251: 0.4383320 0.4437768 0.4868488 0.4920098 0.4982406 :EIG00256: 0.5008928 0.5324971 0.5326739 0.5364798 0.5367032 :EIG00261: 0.5450286 0.5461135 0.5541752 0.5551051 0.6000474 :EIG00266: 0.6010208 0.6018516 0.6028886 0.6165460 0.6171549 :EIG00271: 0.6200264 0.6205339 0.6736969 0.6806803 0.6863753 :EIG00276: 0.6864843 0.6934417 0.6934734 0.7517878 0.7518718 :EIG00281: 0.7610304 0.7648674 0.8039661 0.8115872 0.8148154 :EIG00286: 0.8171439 0.8923070 0.8927871 0.9022889 0.9043538 :EIG00291: 0.9043688 0.9051086 0.9075105 0.9079565 0.9270807 :EIG00296: 0.9364895 0.9415945 0.9618769 0.9657008 0.9848713 :EIG00301: 0.9855006 0.9858680 0.9871736 0.9876650 0.9947120 :EIG00306: 0.9950653 1.0184507 1.0242075 1.0244717 1.0273453 :EIG00311: 1.0366508 1.0374986 1.0430770 1.0498422 1.0507888 :EIG00316: 1.0562843 1.0608431 1.0632757 1.0633850 1.0641915 :EIG00321: 1.0685735 1.0770201 1.0793478 1.1036636 1.1123523 :EIG00326: 1.1151640 1.1180496 1.1301182 1.1390131 1.1402810 :EIG00331: 1.1460030 1.1466230 1.1471402 1.1592353 1.1638632 :EIG00336: 1.1767797 1.1797989 1.1941751 1.1948819 1.1971606 :EIG00341: 1.1986591 1.2043995 1.2055502 1.2081057 1.2109552 :EIG00346: 1.2124842 1.2137328 1.2149325 1.2150961 1.2203430 :EIG00351: 1.2349927 1.2375642 1.2410124 1.2552801 1.2769680 :EIG00356: 1.2869977 1.2872247 1.2963838 1.3047017 1.3134279 :EIG00361: 1.3244317 1.3376220 1.3455914 1.3555388 1.3701096 :EIG00366: 1.3703764 1.3729723 1.3973198 1.4000432 1.4080383 :EIG00371: 1.4237557 1.4245969 1.4323624 1.4325688 1.4405112 :EIG00376: 1.4477714 1.4671261 1.4697190 1.4841029 1.4959873 :EIG00381: 1.5094808 1.5121860 1.5136115 1.5212310 1.5438487 :EIG00386: 1.5550395 1.5620769 1.5698911 1.5699792 1.5760018 :EIG00391: 1.5882829 1.5934339 1.5970973 1.5992816 1.6000990 :EIG00396: 1.6039920 1.6046532 1.6071706 1.6132811 1.6177737 :EIG00401: 1.6205303 1.6219607 1.6352721 1.6373817 1.6558495 :EIG00406: 1.6671633 1.6732655 1.6751794 1.6850234 1.6878952 :EIG00411: 1.6936172 1.7048595 1.7162845 1.7219010 1.7246289 :EIG00416: 1.7533430 1.8030730 1.8076476 1.8096968 1.8097257 :EIG00421: 1.8336088 1.8365574 1.8390983 1.8426800 1.8496277 :EIG00426: 1.8597437 1.8605155 1.8621956 1.8744127 1.8792598 :EIG00431: 1.8826859 1.8840657 1.9097644 1.9335515 1.9473476 :EIG00436: 1.9504436 1.9550531 1.9574340 1.9685897 1.9747710 :EIG00441: 1.9753660 1.9851499 1.9878498 1.9939815 1.9950704 :EIG00446: 1.9985473 2.0044743 2.0095504 2.0186234 2.0220366 :EIG00451: 2.0242995 2.0262141 2.0380322 2.0399218 2.0424092 :EIG00456: 2.0522285 2.0585702 2.0599465 2.0698076 2.0699663 :EIG00461: 2.0756794 2.0787851 2.0825869 2.0851937 2.0885756 :EIG00466: 2.0888601 2.0906017 2.0919899 2.0968756 2.1081338 :EIG00471: 2.1233112 2.1241372 2.1299582 2.1392541 2.1403391 :EIG00476: 2.1467982 2.1542759 2.1591021 2.1674269 2.1683141 :EIG00481: 2.1698482 2.1731046 2.1795844 2.1812378 2.2097737 :EIG00486: 2.2120863 2.2319662 2.2396435 2.2455542 2.2533423 :EIG00491: 2.2575113 2.2649982 2.2695679 2.2705538 2.2792704 :EIG00496: 2.2794942 2.2855864 2.2948026 2.3009826 2.3063624 :EIG00501: 2.3121648 2.3152613 2.3196757 2.3200603 2.3222328 :EIG00506: 2.3245569 2.3350158 2.3408795 2.3431218 2.3446283 :EIG00511: 2.3528604 2.3557814 2.3603882 2.3632254 2.3723312 :EIG00516: 2.3754541 2.3862201 2.3888404 2.3935869 2.3983038 :EIG00521: 2.4006445 2.4126103 2.4150420 2.4199812 2.4222957 :EIG00526: 2.4290175 2.4323311 2.4357132 2.4421447 2.4446953 :EIG00531: 2.4596107 2.4598871 2.4615514 2.4697115 2.4726295 :EIG00536: 2.4797900 2.4816153 2.4840970 2.4860413 2.4901352 :EIG00541: 2.4941564 2.4966754 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2650343 -6.2650343 -6.2650339 -6.2650339 -6.2650106 -6.2650106 -6.2650068 -6.2650068 -6.2648742 -6.2648742 -6.2648741 -6.2648741 -6.2648454 -6.2648454 -6.2648453 -6.2648453 -3.7828552 -3.7828552 -3.7828348 -3.7828348 -3.7828108 -3.7828108 -3.7828103 -3.7828103 -3.7827895 -3.7827895 -3.7827780 -3.7827780 -3.7827515 -3.7827514 -3.7827510 -3.7827510 -3.7799870 -3.7799870 -3.7799763 -3.7799763 -3.7799512 -3.7799512 -3.7799467 -3.7799467 -3.7799279 -3.7799279 -3.7799157 -3.7799157 -3.7798932 -3.7798932 -3.7798868 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1.0275791 1.0367991 1.0367991 1.0375446 1.0375446 1.0431532 1.0431532 1.0500021 1.0500021 1.0501963 1.0501963 1.0567249 1.0567249 1.0610609 1.0610609 1.0633516 1.0633516 1.0634239 1.0634239 1.0646098 1.0646098 1.0688527 1.0688527 1.0772529 1.0772529 1.0795475 1.0795475 1.1036279 1.1036279 1.1126350 1.1126350 1.1151375 1.1151375 1.1180795 1.1180795 1.1300309 1.1300310 1.1386521 1.1386521 1.1402829 1.1402829 1.1449760 1.1449760 1.1470427 1.1470427 1.1490988 1.1490988 1.1592353 1.1592353 1.1640078 1.1640078 1.1769088 1.1769088 1.1799928 1.1799928 1.1941583 1.1941583 1.1949227 1.1949227 1.1973590 1.1973590 1.1987102 1.1987102 1.2044461 1.2044461 1.2055773 1.2055773 1.2082063 1.2082063 1.2109570 1.2109570 1.2125344 1.2125344 1.2138008 1.2138008 1.2149626 1.2149626 1.2150997 1.2150997 1.2205392 1.2205392 1.2350637 1.2350637 1.2376346 1.2376346 1.2410657 1.2410657 1.2553214 1.2553214 1.2769581 1.2769581 1.2870165 1.2870165 1.2871288 1.2871288 1.2963830 1.2963830 1.3047082 1.3047082 1.3134454 1.3134454 1.3245002 1.3245002 1.3376288 1.3376288 1.3455731 1.3455731 1.3554446 1.3554446 1.3701680 1.3701680 1.3704212 1.3704212 1.3729627 1.3729627 1.3965980 1.3965980 1.3994246 1.3994246 1.4081019 1.4081019 1.4238057 1.4238057 1.4246969 1.4246969 1.4323333 1.4323333 1.4325133 1.4325133 1.4400889 1.4400889 1.4472649 1.4472649 1.4665822 1.4665822 1.4689181 1.4689181 1.4841699 1.4841699 1.4960592 1.4960592 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.59219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.210383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1638 5.9702 5.029214.0393 1.0252 1.0252 1.0237 0.6580 1.2489 0.7361 1.2664 1.2669 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0184 -6.1798 5.8322 -3.0821 0.0958 -0.7313 13.9986 -3.6461 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1455 0.1635 0.1380 0.2046 4.9334 0.4387 0.0408 0.2583 QXX QXY QYY QZZ UP TO R :VZZ001: -3.24014 0.00742 -3.30325 6.54340 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.210059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1638 5.9702 5.028914.0393 1.0252 1.0252 1.0237 0.6581 1.2481 0.7359 1.2683 1.2687 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0184 -6.1797 5.8322 -3.0821 0.0958 -0.7313 13.9986 -3.6461 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1455 0.1633 0.1380 0.2046 4.9331 0.4386 0.0408 0.2584 QXX QXY QYY QZZ UP TO R :VZZ002: -3.25438 -0.03385 -3.29061 6.54499 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.512363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9470 5.3975 0.1508 0.0142 1.7742 1.7742 1.7284 0.0362 0.0307 0.0196 0.0347 0.0347 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9148 -1.8843 5.2231 -0.5704 0.0052 -0.7885 0.0010 -0.8023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3443 0.1744 0.3382 0.1456 0.3153 0.0131 0.3022 QXX QXY QYY QZZ UP TO R :VZZ003: 3.51366 -0.00035 3.51177 -7.02544 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.520928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9490 5.3932 0.1615 0.0143 1.7716 1.7716 1.7257 0.0445 0.0338 0.0194 0.0344 0.0344 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9032 5.2282 -0.5899 0.0060 -0.7484 0.0012 -0.7774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0342 0.3102 0.1649 0.3027 0.1555 0.2913 0.0131 0.2912 QXX QXY QYY QZZ UP TO R :VZZ004: 3.57818 3.69818 3.58251 -7.16069 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.520940 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9490 5.3932 0.1615 0.0143 1.7717 1.7717 1.7257 0.0445 0.0338 0.0194 0.0344 0.0344 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9032 5.2283 -0.5899 0.0060 -0.7484 0.0012 -0.7774 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0342 0.3104 0.1649 0.3028 0.1555 0.2912 0.0131 0.2912 QXX QXY QYY QZZ UP TO R :VZZ005: 3.57748 -3.69863 3.58270 -7.16018 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.449590 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6447 3.7776 0.0205 0.0053 1.3381 1.3382 1.1537 0.0128 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6119 -0.7354 0.0124 -1.1167 0.0028 -1.6961 0.0006 -2.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0328 0.2207 3.7652 0.2725 0.0177 0.4180 0.0047 0.3845 QXX QXY QYY QZZ UP TO R :VZZ006: -6.13301 -0.00139 -6.13796 12.27096 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.384738 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7141 0.0129 0.0030 1.2945 1.2946 1.1531 0.0100 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6959 0.0229 -0.7580 0.0021 -1.4297 0.0005 -1.9491 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1898 3.6912 0.2628 0.0108 0.3860 0.0025 0.3978 QXX QXY QYY QZZ UP TO R :VZZ007: -4.35522 -0.06525 -4.35907 8.71430 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.384735 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7141 0.0129 0.0030 1.2952 1.2952 1.1531 0.0100 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6959 0.0229 -0.7580 0.0021 -1.4297 0.0005 -1.9491 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1895 3.6912 0.2627 0.0108 0.3860 0.0025 0.3978 QXX QXY QYY QZZ UP TO R :VZZ008: -4.35524 0.06412 -4.35780 8.71304 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.493469 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6513 3.8057 0.0279 0.0065 1.2571 1.2572 1.3609 0.0054 0.0107 0.0129 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6130 -0.7673 0.0256 -0.9546 0.0040 -1.6753 0.0010 -2.4067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0382 0.2633 3.7802 0.2789 0.0239 0.4434 0.0055 0.4029 QXX QXY QYY QZZ UP TO R :VZZ009: 3.42093 8.72089 3.42203 -6.84296 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.493519 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6513 3.8058 0.0279 0.0065 1.2572 1.2571 1.3610 0.0054 0.0107 0.0129 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6130 -0.7673 0.0256 -0.9546 0.0040 -1.6753 0.0010 -2.4067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0382 0.2633 3.7802 0.2787 0.0239 0.4433 0.0055 0.4028 QXX QXY QYY QZZ UP TO R :VZZ010: 3.42546 -8.72093 3.41998 -6.84543 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000012 :SUM : SUM OF EIGENVALUES = -720.897087692 :XSUM : SUM OF EIGENVALUES = -721.476378926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.3043024813 Phidc= 93.962425168 Eimp-TrlogGimp= -43.0368774521 Tr(Sigma*G)/2-Phidc= -50.6581226868 = 17.5556536784 sum_i Sigma_oo(i)*n(i)/2= 43.5921820998 *n/2= 44.2244449071 :EORB -29.7864293546 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 275.843810375 0.000000000 0.000000000 275.843810375 :1S 001: 1S -5586.619972678 Ry :2S 001: 2S -975.811313487 Ry :2PP001: 2P* -934.591834182 Ry :2P 001: 2P -814.947137182 Ry :3S 001: 3S -227.530562937 Ry :3PP001: 3P* -209.092900618 Ry :3P 001: 3P -182.893452474 Ry :3DD001: 3D* -152.165228569 Ry :3D 001: 3D -146.504507855 Ry :4S 001: 4S -47.825813437 Ry :4PP001: 4P* -40.049613234 Ry :4P 001: 4P -33.853086097 Ry :4DD001: 4D* -21.121521220 Ry :4D 001: 4D -19.971346075 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 275.804617049 0.000000000 0.000000000 -275.804617049 :1S 002: 1S -5586.619905661 Ry :2S 002: 2S -975.811247352 Ry :2PP002: 2P* -934.591767762 Ry :2P 002: 2P -814.947070939 Ry :3S 002: 3S -227.530499793 Ry :3PP002: 3P* -209.092837252 Ry :3P 002: 3P -182.893389447 Ry :3DD002: 3D* -152.165164933 Ry :3D 002: 3D -146.504444332 Ry :4S 002: 4S -47.825754962 Ry :4PP002: 4P* -40.049554809 Ry :4P 002: 4P -33.853028272 Ry :4DD002: 4D* -21.121463566 Ry :4D 002: 4D -19.971288621 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000196768 0.000000000 0.000000000 -0.000196768 :1S 003: 1S -1169.782813377 Ry :2S 003: 2S -157.393594336 Ry :2PP003: 2P* -143.131835681 Ry :2P 003: 2P -138.103829089 Ry :3S 003: 3S -23.392478424 Ry :3PP003: 3P* -18.213694206 Ry :3P 003: 3P -17.442928492 Ry :3DD003: 3D* -8.356078848 Ry :3D 003: 3D -8.221583630 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 102.186863872 0.000000000 0.000000000 102.186863872 :1S 004: 1S -1169.801141508 Ry :2S 004: 2S -157.411685525 Ry :2PP004: 2P* -143.149948253 Ry :2P 004: 2P -138.121936404 Ry :3S 004: 3S -23.410602822 Ry :3PP004: 3P* -18.231822206 Ry :3P 004: 3P -17.461060406 Ry :3DD004: 3D* -8.374202472 Ry :3D 004: 3D -8.239708748 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 102.201958365 0.000000000 0.000000000 -102.201958365 :1S 005: 1S -1169.801142231 Ry :2S 005: 2S -157.411686251 Ry :2PP005: 2P* -143.149948979 Ry :2P 005: 2P -138.121937130 Ry :3S 005: 3S -23.410603556 Ry :3PP005: 3P* -18.231822940 Ry :3P 005: 3P -17.461061140 Ry :3DD005: 3D* -8.374203205 Ry :3D 005: 3D -8.239709481 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.008385983 0.000000000 0.000000000 0.008385983 :1S 006: 1S -36.586239840 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 297.510586411 0.000000000 0.000000000 -297.510586411 :1S 007: 1S -36.572614093 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 297.501783095 0.000000000 0.000000000 297.501783095 :1S 008: 1S -36.572598103 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 263.825780627 185.705598058 -185.655523092 25.485292195 :1S 009: 1S -36.604580054 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 263.825798441 185.692493885 185.668653984 25.485300968 :1S 010: 1S -36.604580046 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998640 :CINT Core integral, Spin Up atom 2 45.99998640 :CINT Core integral, Spin Up atom 3 27.99981623 :CINT Core integral, Spin Up atom 4 27.99981602 :CINT Core integral, Spin Up atom 5 27.99981602 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7691.604177 0.000000 5496469.547132 5504161.151309 :RTO002: 2 7691.574484 0.000000 5496469.541126 5504161.115609 :RTO003: 3 163.758832 0.000000 72195.837883 72359.596715 :RTO004: 4 163.933963 0.000000 72195.838492 72359.772456 :RTO005: 5 163.933999 0.000000 72195.838492 72359.772491 :RTO006: 6 14.964531 0.000000 304.078633 319.043164 :RTO007: 7 15.123146 0.000000 304.083166 319.206311 :RTO008: 8 15.123350 0.000000 304.083163 319.206512 :RTO009: 9 15.016013 0.000000 304.066770 319.082784 :RTO010: 10 15.016014 0.000000 304.066770 319.082784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.3291212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2103689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2100454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5121788 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5207436 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5207556 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4495898 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3847376 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3847348 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4934689 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4935188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99764 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.5160992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2308106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2308526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5093473 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5216236 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216237 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4378640 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3863928 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3863966 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4740160 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4740160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0141776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0022178 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008464 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0008468 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0135710 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0021934 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0022019 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0236540 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0237105 :DIS : CHARGE DISTANCE ( 0.0237105 for atom 10 spin 1) 0.0120606 :BIG check (qbig,qrms,qtot) 0.790D-02 0.109D-01 0.121D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35160 DISTAN 3.443E-01 % :CHARG: CLM CHARGE /ATOM 82.13273 DISTAN 2.618E-02 % Step History 1 3.5000E-02 1.0000E+00 1.0000E+00 1.0000E+00 :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.5096375 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2300951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2301244 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5094464 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215928 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215933 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4382744 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3863349 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3863384 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4746969 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4746986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.30999871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 112.591 0.000 0.000 -112.591 partial forces :FOR002: 2.ATOM 112.565 0.000 0.000 112.565 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 7.720 0.000 0.000 7.720 partial forces :FOR005: 5.ATOM 7.714 0.000 0.000 -7.714 partial forces :FOR006: 6.ATOM 0.029 0.000 0.000 -0.029 partial forces :FOR007: 7.ATOM 91.663 0.000 0.000 91.663 partial forces :FOR008: 8.ATOM 91.635 0.000 0.000 -91.635 partial forces :FOR009: 9.ATOM 74.900 -52.316 52.251 -11.955 partial forces :FOR010: 10.ATOM 74.900 -52.273 -52.293 -11.956 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -112.591 partial forces :FCA002: 2.ATOM 0.000 0.000 112.565 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 7.720 partial forces :FCA005: 5.ATOM 0.000 0.000 -7.714 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.029 partial forces :FCA007: 7.ATOM 0.000 0.000 91.663 partial forces :FCA008: 8.ATOM 0.000 0.000 -91.635 partial forces :FCA009: 9.ATOM -52.316 52.251 -11.955 partial forces :FCA010: 10.ATOM -52.273 -52.293 -11.956 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -112.591180357 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 112.564670769 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000064329 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 7.719736183 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -7.714493501 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.028629384 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 91.662787765 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -91.634517947 partial forces :FGL009: 9.ATOM -52.315867080 52.250561736 -11.955409650 partial forces :FGL010: 10.ATOM -52.273472737 -52.292720246 -11.955550250 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.69008E-01 :EFG001: EFG = 9.29289 *10**21 V / m**2 V20 TOT/SRF= 8.04788 -0.00357 V22 TOT/SRF= 0.01313 0.00005 V22M TOT/SRF= -0.01002 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.63331 -0.01002 0.00000 -4.62993 0.00000 0.00000 -0.01002 -4.65957 0.00000 0.00000 -4.66296 0.00000 0.00000 0.00000 9.29289 0.00000 0.00000 9.29289 MAIN DIRECTIONS OF THE EFG 1.0000 0.3381 0.0000 -0.3381 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 18.7 :ETA001: ASYMM. ETA = 0.00356 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.68990E-01 :EFG002: EFG = 9.29260 *10**21 V / m**2 V20 TOT/SRF= 8.04762 -0.00357 V22 TOT/SRF= 0.01264 0.00004 V22M TOT/SRF= 0.00905 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.63366 0.00905 0.00000 -4.63075 0.00000 0.00000 0.00905 -4.65894 0.00000 0.00000 -4.66184 0.00000 0.00000 0.00000 9.29260 0.00000 0.00000 9.29260 MAIN DIRECTIONS OF THE EFG 1.0000 -0.3212 0.0000 0.3212 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 17.8 :ETA002: ASYMM. ETA = 0.00335 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28157E+00 :EFG003: EFG = -7.30905 *10**21 V / m**2 V20 TOT/SRF= -6.32982 -0.04717 V22 TOT/SRF= 0.00113 0.00000 V22M TOT/SRF= -0.00001 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.65566 -0.00001 0.00000 3.65566 0.00000 0.00000 -0.00001 3.65340 0.00000 0.00000 3.65340 0.00000 0.00000 0.00000 -7.30905 0.00000 0.00000 -7.30905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0051 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.3 :ETA003: ASYMM. ETA = 0.00031 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.26016E+00 :EFG004: EFG = -7.33754 *10**21 V / m**2 V20 TOT/SRF= -6.35450 -0.04388 V22 TOT/SRF= 0.00016 -0.00000 V22M TOT/SRF= 3.48457 0.02939 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.66893 3.48457 0.00000 7.15334 0.00000 0.00000 3.48457 3.66861 0.00000 0.00000 0.18420 0.00000 0.00000 0.00000 -7.33754 0.00000 0.00000 -7.33754 MAIN DIRECTIONS OF THE EFG 1.0000 -1.0000 0.0000 1.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.94979 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.26016E+00 :EFG005: EFG = -7.33754 *10**21 V / m**2 V20 TOT/SRF= -6.35450 -0.04388 V22 TOT/SRF= 0.00015 -0.00001 V22M TOT/SRF= -3.48459 -0.02939 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.66893 -3.48459 0.00000 7.15336 0.00000 0.00000 -3.48459 3.66862 0.00000 0.00000 0.18418 0.00000 0.00000 0.00000 -7.33754 0.00000 0.00000 -7.33754 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.94980 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63001E+00 :EFG006: EFG = 12.94980 *10**21 V / m**2 V20 TOT/SRF= 11.21485 0.93142 V22 TOT/SRF= 0.00104 0.00002 V22M TOT/SRF= -0.00005 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.47386 -0.00005 0.00000 -6.47386 0.00000 0.00000 -0.00005 -6.47594 0.00000 0.00000 -6.47594 0.00000 0.00000 0.00000 12.94980 0.00000 0.00000 12.94980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0235 0.0000 -0.0235 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 1.3 :ETA006: ASYMM. ETA = 0.00016 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67975E+00 :EFG007: EFG = 9.21519 *10**21 V / m**2 V20 TOT/SRF= 7.98059 0.58564 V22 TOT/SRF= 0.00183 0.00002 V22M TOT/SRF= -0.06797 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.60577 -0.06797 0.00000 -4.53960 0.00000 0.00000 -0.06797 -4.60942 0.00000 0.00000 -4.67559 0.00000 0.00000 0.00000 9.21519 0.00000 0.00000 9.21519 MAIN DIRECTIONS OF THE EFG 1.0000 0.9735 0.0000 -0.9735 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.2 :ETA007: ASYMM. ETA = 0.01476 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67976E+00 :EFG008: EFG = 9.21525 *10**21 V / m**2 V20 TOT/SRF= 7.98064 0.58563 V22 TOT/SRF= 0.00181 0.00002 V22M TOT/SRF= 0.06793 0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.60582 0.06793 0.00000 -4.53967 0.00000 0.00000 0.06793 -4.60943 0.00000 0.00000 -4.67558 0.00000 0.00000 0.00000 9.21525 0.00000 0.00000 9.21525 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9738 0.0000 0.9738 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.2 :ETA008: ASYMM. ETA = 0.01475 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58490E+00 :EFG009: EFG = 12.42939 *10**21 V / m**2 V20 TOT/SRF= -5.47073 -0.42587 V22 TOT/SRF= 0.00084 0.00002 V22M TOT/SRF= 9.27086 0.80192 V21 TOT/SRF= 0.27391 -0.01990 V21M TOT/SRF= -0.27337 0.01991 3.15936 9.27086 0.27391 12.42939 0.00000 0.00000 9.27086 3.15769 -0.27337 0.00000 -5.81440 0.00000 0.27391 -0.27337 -6.31705 0.00000 0.00000 -6.61499 MAIN DIRECTIONS OF THE EFG 1.0000 0.9184 -0.5444 0.9999 -0.9185 0.5444 0.0000 1.0000 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 46.9 :ETA009: ASYMM. ETA = 0.06441 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58491E+00 :EFG010: EFG = 12.42943 *10**21 V / m**2 V20 TOT/SRF= -5.47080 -0.42587 V22 TOT/SRF= 0.00102 0.00001 V22M TOT/SRF= -9.27087 -0.80192 V21 TOT/SRF= 0.27392 -0.01990 V21M TOT/SRF= 0.27337 -0.01991 3.15958 -9.27087 0.27392 12.42943 0.00000 0.00000 -9.27087 3.15755 0.27337 0.00000 -5.81440 0.00000 0.27392 0.27337 -6.31713 0.00000 0.00000 -6.61503 MAIN DIRECTIONS OF THE EFG 1.0000 0.9185 -0.5443 -0.9999 0.9187 -0.5443 0.0000 1.0000 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 46.9 :ETA010: ASYMM. ETA = 0.06441 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 396.265259198 0.000000000 0.000000000 -396.265259198 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 396.210970396 0.000000000 0.000000000 396.210970396 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.007071334 0.000000000 0.000000000 -0.007071334 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 99.038766090 0.000000000 0.000000000 -99.038766090 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 99.062486901 0.000000000 0.000000000 99.062486901 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.024426802 0.000000000 0.000000000 -0.024426802 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.087117222 0.000000000 0.000000000 389.087117222 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.062483310 0.000000000 0.000000000 -389.062483310 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 339.186903287 -238.362451862 238.264883018 -38.222276542 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 339.187932214 -238.324451997 -238.304324296 -38.222479796 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1317964E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1317964E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1317968E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1317968E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3030587E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3030587E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5094962E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5094962E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5094967E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5094967E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1072407E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1072407E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5625820E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5625820E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5625840E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5625840E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1466590E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1466590E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1471004E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1471004E-02 :DEN : DENSITY INTEGRAL = -143849.30702661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64828 -0.64828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53724 0.53724 :VZERO:v0,v0c,v0x -1.50860 -0.64828 -0.86031 v5,v5c,v5x -1.50860 -0.64828 -0.86031 :VZERY:v0,v0c,v0x -0.08865 0.53724 -0.62588 v5,v5c,v5x -0.08865 0.53724 -0.62588 :VZERX:v0,v0c,v0x -0.08864 0.53724 -0.62589 v5,v5c,v5x -0.08864 0.53724 -0.62589 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3018 E(BOTTOM)= -6.485 E(TOP)= -6.119 4 5 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1569 E(BOTTOM)= -3.639 E(TOP)= -2.674 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6511 E(BOTTOM)= -3.664 E(TOP)= -3.638 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.534 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3018 E(BOTTOM)= -6.485 E(TOP)= -6.119 4 5 158 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1568 E(BOTTOM)= -3.639 E(TOP)= -2.674 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6511 E(BOTTOM)= -3.664 E(TOP)= -3.638 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.534 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9432 E(BOTTOM)= -2.395 E(TOP)= -1.491 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5592 E(BOTTOM)= -1.253 E(TOP)= 0.135 2 3 176 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9629 E(BOTTOM)= -2.415 E(TOP)= -1.510 3 4 178 LOCAL ORBITAL :E1_0004: E( 1)= -0.5790 E(BOTTOM)= -1.274 E(TOP)= 0.116 2 3 177 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9629 E(BOTTOM)= -2.415 E(TOP)= -1.510 3 4 174 LOCAL ORBITAL :E1_0005: E( 1)= -0.5790 E(BOTTOM)= -1.274 E(TOP)= 0.116 2 3 178 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6579 E(BOTTOM)= -1.749 E(TOP)= 0.433 1 2 208 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6270 E(BOTTOM)= -1.713 E(TOP)= 0.459 1 2 206 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6270 E(BOTTOM)= -1.713 E(TOP)= 0.459 1 2 205 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6898 E(BOTTOM)= -1.784 E(TOP)= 0.404 1 2 211 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6898 E(BOTTOM)= -1.784 E(TOP)= 0.404 1 2 211 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2655901 -6.2655898 -6.2655658 -6.2655620 -6.2654339 :EIG00006: -6.2654338 -6.2654045 -6.2654044 -3.6553155 -3.6552945 :EIG00011: -3.6552722 -3.6552585 -3.6552352 -3.6552315 -3.6552285 :EIG00016: -3.6552084 -3.6534306 -3.6534240 -3.6534144 -3.6534131 :EIG00021: -3.6534085 -3.6533945 -3.6533913 -3.6533819 -3.6533803 :EIG00026: -3.6533772 -3.6533516 -3.6533499 -3.6533481 -3.6533449 :EIG00031: -3.6533321 -3.6533302 -3.6472163 -3.6471858 -3.6471429 :EIG00036: -3.6471364 -3.6471351 -3.6471236 -3.6470940 -3.6470814 :EIG00041: -3.6452563 -3.6452531 -3.6452429 -3.6452387 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0.3146520 0.3162729 0.3162729 0.3264018 0.3264018 0.3319826 0.3319826 0.3319865 0.3319865 0.3588718 0.3588718 0.3593562 0.3593562 0.3638217 0.3638217 0.3644115 0.3644115 0.3676461 0.3676461 0.3677947 0.3677947 0.3709651 0.3709651 0.3729372 0.3729372 0.3745434 0.3745434 0.3752433 0.3752433 0.3766664 0.3766664 0.3770664 0.3770664 0.3813483 0.3813483 0.3832577 0.3832577 0.3872514 0.3872514 0.3906581 0.3906581 0.3908874 0.3908874 0.3943895 0.3943895 0.3972528 0.3972528 0.4018918 0.4018918 0.4027400 0.4027400 0.4075935 0.4075935 0.4118869 0.4118869 0.4139924 0.4139924 0.4140623 0.4140623 0.4177646 0.4177646 0.4181475 0.4181475 0.4220347 0.4220347 0.4236585 0.4236585 0.4237932 0.4237932 0.4271181 0.4271181 0.4289118 0.4289118 0.4297313 0.4297313 0.4322807 0.4322807 0.4339918 0.4339918 0.4348073 0.4348073 0.4385853 0.4385853 0.4440435 0.4440435 0.4787273 0.4787273 0.4887686 0.4887686 0.4998274 0.4998274 0.5091403 0.5091403 0.5316998 0.5316998 0.5329816 0.5329816 0.5331384 0.5331384 0.5401674 0.5401674 0.5409448 0.5409448 0.5419288 0.5419288 0.5612150 0.5612150 0.5693992 0.5693992 0.5826213 0.5826213 0.5836083 0.5836083 0.6016788 0.6016788 0.6020722 0.6020722 0.6138938 0.6138938 0.6149200 0.6149200 0.6331796 0.6331796 0.6335893 0.6335893 0.6794284 0.6794284 0.6864728 0.6864728 0.6911740 0.6911740 0.6912408 0.6912408 0.6967458 0.6967458 0.6967625 0.6967625 0.7580125 0.7580125 0.7581056 0.7581056 0.7660557 0.7660557 0.7696195 0.7696195 0.8039490 0.8039490 0.8114034 0.8114034 0.8146186 0.8146186 0.8170086 0.8170086 0.8925633 0.8925633 0.8930479 0.8930479 0.9025596 0.9025596 0.9038920 0.9038920 0.9044885 0.9044885 0.9053861 0.9053861 0.9107196 0.9107196 0.9109416 0.9109416 0.9274479 0.9274479 0.9367634 0.9367634 0.9416037 0.9416037 0.9619988 0.9619988 0.9656973 0.9656973 0.9850655 0.9850655 0.9895292 0.9895292 0.9898761 0.9898761 0.9910786 0.9910786 0.9915560 0.9915560 0.9946914 0.9946914 0.9950466 0.9950466 1.0186289 1.0186289 1.0242829 1.0242829 1.0245443 1.0245443 1.0276145 1.0276145 1.0369970 1.0369970 1.0373926 1.0373926 1.0432232 1.0432232 1.0498140 1.0498140 1.0500641 1.0500641 1.0567236 1.0567236 1.0608843 1.0608843 1.0635845 1.0635845 1.0636715 1.0636715 1.0644055 1.0644055 1.0689007 1.0689007 1.0774776 1.0774776 1.0798059 1.0798059 1.1039027 1.1039027 1.1127225 1.1127225 1.1154962 1.1154962 1.1180900 1.1180900 1.1298862 1.1298862 1.1386333 1.1386333 1.1405776 1.1405776 1.1453777 1.1453777 1.1474500 1.1474500 1.1494682 1.1494682 1.1592057 1.1592057 1.1640860 1.1640860 1.1767863 1.1767863 1.1798674 1.1798674 1.1943772 1.1943772 1.1952016 1.1952016 1.1972603 1.1972603 1.1986321 1.1986321 1.2043749 1.2043749 1.2054128 1.2054128 1.2080614 1.2080614 1.2107938 1.2107938 1.2123622 1.2123622 1.2138543 1.2138543 1.2149179 1.2149179 1.2150562 1.2150562 1.2205511 1.2205511 1.2353179 1.2353179 1.2375726 1.2375726 1.2413022 1.2413022 1.2553398 1.2553398 1.2769426 1.2769426 1.2871870 1.2871870 1.2872011 1.2872011 1.2965387 1.2965387 1.3047865 1.3047865 1.3136405 1.3136405 1.3244429 1.3244429 1.3375463 1.3375463 1.3454593 1.3454593 1.3553773 1.3553773 1.3702011 1.3702011 1.3704547 1.3704547 1.3729366 1.3729366 1.3967261 1.3967261 1.3995482 1.3995482 1.4081948 1.4081948 1.4239251 1.4239251 1.4248139 1.4248139 1.4325461 1.4325461 1.4327249 1.4327249 1.4403344 1.4403344 1.4473968 1.4473968 1.4665854 1.4665854 1.4688496 1.4688496 1.4842470 1.4842470 1.4961363 1.4961363 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.58301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.215423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1639 5.9703 5.034114.0393 1.0253 1.0253 1.0237 0.6582 1.2497 0.7369 1.2678 1.2684 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0184 -6.1802 5.8323 -3.0826 0.0959 -0.7309 13.9986 -3.6468 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1455 0.1794 0.1380 0.2088 4.9381 0.4340 0.0408 0.2613 QXX QXY QYY QZZ UP TO R :VZZ001: -3.25663 0.00743 -3.31867 6.57530 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.215180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1639 5.9703 5.033914.0393 1.0253 1.0253 1.0237 0.6584 1.2489 0.7367 1.2698 1.2702 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0184 -6.1802 5.8323 -3.0826 0.0959 -0.7309 13.9986 -3.6467 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1455 0.1794 0.1380 0.2087 4.9379 0.4340 0.0408 0.2612 QXX QXY QYY QZZ UP TO R :VZZ002: -3.27037 -0.03361 -3.30598 6.57635 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.512134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9470 5.3973 0.1507 0.0142 1.7741 1.7741 1.7284 0.0362 0.0307 0.0196 0.0347 0.0347 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9148 -1.8838 5.2229 -0.5699 0.0052 -0.7880 0.0010 -0.8018 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3446 0.1744 0.3420 0.1455 0.3173 0.0131 0.3042 QXX QXY QYY QZZ UP TO R :VZZ003: 3.51449 -0.00037 3.51259 -7.02708 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.520966 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9490 5.3932 0.1615 0.0143 1.7716 1.7716 1.7257 0.0445 0.0338 0.0194 0.0344 0.0344 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9034 5.2283 -0.5901 0.0060 -0.7482 0.0012 -0.7773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0342 0.3089 0.1649 0.3025 0.1555 0.2904 0.0131 0.2889 QXX QXY QYY QZZ UP TO R :VZZ004: 3.58288 3.69498 3.58732 -7.17021 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.520966 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9490 5.3932 0.1615 0.0143 1.7717 1.7717 1.7257 0.0445 0.0338 0.0194 0.0344 0.0344 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9034 5.2283 -0.5901 0.0060 -0.7482 0.0012 -0.7773 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0342 0.3089 0.1649 0.3025 0.1555 0.2904 0.0131 0.2889 QXX QXY QYY QZZ UP TO R :VZZ005: 3.58232 -3.69546 3.58748 -7.16980 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.447212 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6446 3.7753 0.0205 0.0053 1.3373 1.3374 1.1529 0.0128 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6118 -0.7349 0.0124 -1.1163 0.0028 -1.6949 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0328 0.2251 3.7629 0.2728 0.0177 0.4150 0.0047 0.3733 QXX QXY QYY QZZ UP TO R :VZZ006: -6.13363 -0.00138 -6.13855 12.27218 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.384950 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7143 0.0129 0.0030 1.2945 1.2946 1.1533 0.0100 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6197 -0.6963 0.0229 -0.7581 0.0021 -1.4298 0.0005 -1.9491 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1945 3.6914 0.2600 0.0108 0.3799 0.0025 0.3910 QXX QXY QYY QZZ UP TO R :VZZ007: -4.35278 -0.06534 -4.35652 8.70930 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.384929 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7143 0.0129 0.0030 1.2952 1.2953 1.1533 0.0100 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6197 -0.6963 0.0229 -0.7581 0.0021 -1.4298 0.0005 -1.9491 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1944 3.6914 0.2600 0.0108 0.3798 0.0025 0.3910 QXX QXY QYY QZZ UP TO R :VZZ008: -4.35295 0.06421 -4.35539 8.70834 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.490858 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6511 3.8033 0.0279 0.0065 1.2563 1.2565 1.3599 0.0054 0.0107 0.0129 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6128 -0.7668 0.0255 -0.9546 0.0040 -1.6747 0.0010 -2.4067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0383 0.2720 3.7778 0.2824 0.0239 0.4410 0.0055 0.4008 QXX QXY QYY QZZ UP TO R :VZZ009: 3.41173 8.72164 3.41311 -6.82484 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.490921 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6511 3.8033 0.0279 0.0065 1.2564 1.2564 1.3599 0.0054 0.0107 0.0129 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6128 -0.7668 0.0255 -0.9546 0.0040 -1.6747 0.0010 -2.4067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0383 0.2721 3.7778 0.2824 0.0239 0.4411 0.0055 0.4009 QXX QXY QYY QZZ UP TO R :VZZ010: 3.41648 -8.72165 3.41075 -6.82723 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000034 :SUM : SUM OF EIGENVALUES = -720.969720017 :XSUM : SUM OF EIGENVALUES = -721.530959292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.2305059811 Phidc= 93.8995050751 Eimp-TrlogGimp= -43.0138033403 Tr(Sigma*G)/2-Phidc= -50.668999094 = 17.5420756662 sum_i Sigma_oo(i)*n(i)/2= 43.5113527238 *n/2= 44.1606494115 :EORB -29.7928245647 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 280.962720115 0.000000000 0.000000000 280.962720115 :1S 001: 1S -5586.620717722 Ry :2S 001: 2S -975.812045859 Ry :2PP001: 2P* -934.592569649 Ry :2P 001: 2P -814.947870570 Ry :3S 001: 3S -227.531262415 Ry :3PP001: 3P* -209.093602545 Ry :3P 001: 3P -182.894150657 Ry :3DD001: 3D* -152.165933401 Ry :3D 001: 3D -146.505211450 Ry :4S 001: 4S -47.826462908 Ry :4PP001: 4P* -40.050262244 Ry :4P 001: 4P -33.853728989 Ry :4DD001: 4D* -21.122162542 Ry :4D 001: 4D -19.971985399 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 280.930190197 0.000000000 0.000000000 -280.930190197 :1S 002: 1S -5586.620668200 Ry :2S 002: 2S -975.811996907 Ry :2PP002: 2P* -934.592520505 Ry :2P 002: 2P -814.947821545 Ry :3S 002: 3S -227.531215671 Ry :3PP002: 3P* -209.093555627 Ry :3P 002: 3P -182.894104015 Ry :3DD002: 3D* -152.165886276 Ry :3D 002: 3D -146.505164413 Ry :4S 002: 4S -47.826420356 Ry :4PP002: 4P* -40.050219741 Ry :4P 002: 4P -33.853687045 Ry :4DD002: 4D* -21.122120752 Ry :4D 002: 4D -19.971943792 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.005291181 0.000000000 0.000000000 0.005291181 :1S 003: 1S -1169.782251555 Ry :2S 003: 2S -157.393037005 Ry :2PP003: 2P* -143.131277940 Ry :2P 003: 2P -138.103271428 Ry :3S 003: 3S -23.391923162 Ry :3PP003: 3P* -18.213139101 Ry :3P 003: 3P -17.442373570 Ry :3DD003: 3D* -8.355524588 Ry :3D 003: 3D -8.221029440 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 105.712541551 0.000000000 0.000000000 105.712541551 :1S 004: 1S -1169.801352641 Ry :2S 004: 2S -157.411897694 Ry :2PP004: 2P* -143.150160448 Ry :2P 004: 2P -138.122148598 Ry :3S 004: 3S -23.410811977 Ry :3PP004: 3P* -18.232031429 Ry :3P 004: 3P -17.461269580 Ry :3DD004: 3D* -8.374412015 Ry :3D 004: 3D -8.239918274 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 105.730086689 0.000000000 0.000000000 -105.730086689 :1S 005: 1S -1169.801352214 Ry :2S 005: 2S -157.411897310 Ry :2PP005: 2P* -143.150160056 Ry :2P 005: 2P -138.122148208 Ry :3S 005: 3S -23.410811663 Ry :3PP005: 3P* -18.232031114 Ry :3P 005: 3P -17.461269267 Ry :3DD005: 3D* -8.374411701 Ry :3D 005: 3D -8.239917961 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.005715097 0.000000000 0.000000000 0.005715097 :1S 006: 1S -36.585244906 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 297.591871783 0.000000000 0.000000000 -297.591871783 :1S 007: 1S -36.573060875 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 297.585878547 0.000000000 0.000000000 297.585878547 :1S 008: 1S -36.573047896 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 263.851122692 185.713826699 -185.666337283 25.608606335 :1S 009: 1S -36.603358729 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 263.851424463 185.703553291 185.677032432 25.608672619 :1S 010: 1S -36.603354480 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998640 :CINT Core integral, Spin Up atom 2 45.99998640 :CINT Core integral, Spin Up atom 3 27.99981622 :CINT Core integral, Spin Up atom 4 27.99981602 :CINT Core integral, Spin Up atom 5 27.99981602 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7691.829839 0.000000 5496469.613395 5504161.443233 :RTO002: 2 7691.825428 0.000000 5496469.608292 5504161.433720 :RTO003: 3 163.757047 0.000000 72195.837536 72359.594583 :RTO004: 4 163.934844 0.000000 72195.838548 72359.773392 :RTO005: 5 163.934901 0.000000 72195.838544 72359.773445 :RTO006: 6 14.962252 0.000000 304.078326 319.040578 :RTO007: 7 15.123914 0.000000 304.083236 319.207150 :RTO008: 8 15.123881 0.000000 304.083233 319.207114 :RTO009: 9 15.012658 0.000000 304.066253 319.078911 :RTO010: 10 15.012888 0.000000 304.066251 319.079139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.3387177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2154090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2151664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5119498 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5207817 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5207818 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4472124 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3849497 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3849295 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4908583 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4909210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99767 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.5096375 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2300951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2301244 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5094464 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215928 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215933 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4382744 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3863349 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3863384 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4746969 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4746986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019843 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008010 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0008007 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0101835 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0018096 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0018393 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0194827 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0195470 :DIS : CHARGE DISTANCE ( 0.0195470 for atom 10 spin 1) 0.0096827 :BIG check (qbig,qrms,qtot) 0.652D-02 0.879D-02 0.968D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35162 DISTAN 3.233E-01 % :CHARG: CLM CHARGE /ATOM 82.13272 DISTAN 2.441E-02 % Step History 1 3.5000E-02 1.0000E+00 1.0000E+00 0.0000E+00 :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.088 Expand 2.500 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4934833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2283065 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2283038 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5096941 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215158 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215173 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4393004 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3861901 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3861930 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4763990 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4764051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.32187066 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 115.303 0.000 0.000 -115.303 partial forces :FOR002: 2.ATOM 115.281 0.000 0.000 115.281 partial forces :FOR003: 3.ATOM 0.002 0.000 0.000 -0.002 partial forces :FOR004: 4.ATOM 6.674 0.000 0.000 6.674 partial forces :FOR005: 5.ATOM 6.668 0.000 0.000 -6.668 partial forces :FOR006: 6.ATOM 0.019 0.000 0.000 -0.019 partial forces :FOR007: 7.ATOM 91.495 0.000 0.000 91.495 partial forces :FOR008: 8.ATOM 91.477 0.000 0.000 -91.477 partial forces :FOR009: 9.ATOM 75.482 -52.649 52.599 -12.614 partial forces :FOR010: 10.ATOM 75.483 -52.621 -52.627 -12.614 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -115.303 partial forces :FCA002: 2.ATOM 0.000 0.000 115.281 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.002 partial forces :FCA004: 4.ATOM 0.000 0.000 6.674 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.668 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.019 partial forces :FCA007: 7.ATOM 0.000 0.000 91.495 partial forces :FCA008: 8.ATOM 0.000 0.000 -91.477 partial forces :FCA009: 9.ATOM -52.649 52.599 -12.614 partial forces :FCA010: 10.ATOM -52.621 -52.627 -12.614 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -115.302539083 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 115.280780199 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.001780153 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.673775461 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.667599788 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.018711705 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 91.495245439 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -91.476604763 partial forces :FGL009: 9.ATOM -52.648625163 52.598545735 -12.613670207 partial forces :FGL010: 10.ATOM -52.620898706 -52.627291864 -12.613807177 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.69781E-01 :EFG001: EFG = 9.03991 *10**21 V / m**2 V20 TOT/SRF= 7.82879 -0.00427 V22 TOT/SRF= 0.01480 0.00006 V22M TOT/SRF= -0.00845 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.50515 -0.00845 0.00000 -4.50291 0.00000 0.00000 -0.00845 -4.53476 0.00000 0.00000 -4.53700 0.00000 0.00000 0.00000 9.03991 0.00000 0.00000 9.03991 MAIN DIRECTIONS OF THE EFG 1.0000 0.2652 0.0000 -0.2652 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 14.9 :ETA001: ASYMM. ETA = 0.00377 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.69783E-01 :EFG002: EFG = 9.03979 *10**21 V / m**2 V20 TOT/SRF= 7.82869 -0.00427 V22 TOT/SRF= 0.01313 0.00004 V22M TOT/SRF= 0.00516 0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.50676 0.00516 0.00000 -4.50578 0.00000 0.00000 0.00516 -4.53303 0.00000 0.00000 -4.53401 0.00000 0.00000 0.00000 9.03979 0.00000 0.00000 9.03979 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1894 0.0000 0.1894 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 10.7 :ETA002: ASYMM. ETA = 0.00312 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28277E+00 :EFG003: EFG = -7.28705 *10**21 V / m**2 V20 TOT/SRF= -6.31077 -0.04699 V22 TOT/SRF= 0.00111 0.00000 V22M TOT/SRF= -0.00004 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.64464 -0.00004 0.00000 3.64464 0.00000 0.00000 -0.00004 3.64241 0.00000 0.00000 3.64241 0.00000 0.00000 0.00000 -7.28705 0.00000 0.00000 -7.28705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0197 0.0000 -0.0197 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 1.1 :ETA003: ASYMM. ETA = 0.00031 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25963E+00 :EFG004: EFG = -7.32505 *10**21 V / m**2 V20 TOT/SRF= -6.34368 -0.04415 V22 TOT/SRF= -0.00006 -0.00000 V22M TOT/SRF= 3.50612 0.02963 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.66247 3.50612 0.00000 0.15641 0.00000 0.00000 3.50612 3.66258 0.00000 0.00000 7.16865 0.00000 0.00000 0.00000 -7.32505 0.00000 0.00000 -7.32505 MAIN DIRECTIONS OF THE EFG 1.0000 1.0000 0.0000 -1.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.95730 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25963E+00 :EFG005: EFG = -7.32501 *10**21 V / m**2 V20 TOT/SRF= -6.34364 -0.04415 V22 TOT/SRF= -0.00009 -0.00001 V22M TOT/SRF= -3.50618 -0.02963 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.66241 -3.50618 0.00000 0.15633 0.00000 0.00000 -3.50618 3.66260 0.00000 0.00000 7.16868 0.00000 0.00000 0.00000 -7.32501 0.00000 0.00000 -7.32501 MAIN DIRECTIONS OF THE EFG 1.0000 -1.0000 0.0000 1.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.95732 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63109E+00 :EFG006: EFG = 12.99492 *10**21 V / m**2 V20 TOT/SRF= 11.25393 0.93406 V22 TOT/SRF= 0.00117 0.00002 V22M TOT/SRF= -0.00017 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.49629 -0.00017 0.00000 -6.49627 0.00000 0.00000 -0.00017 -6.49863 0.00000 0.00000 -6.49864 0.00000 0.00000 0.00000 12.99492 0.00000 0.00000 12.99492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0733 0.0000 -0.0733 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 4.2 :ETA006: ASYMM. ETA = 0.00018 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67887E+00 :EFG007: EFG = 9.23385 *10**21 V / m**2 V20 TOT/SRF= 7.99674 0.58622 V22 TOT/SRF= 0.00184 0.00002 V22M TOT/SRF= -0.06777 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.61508 -0.06777 0.00000 -4.54913 0.00000 0.00000 -0.06777 -4.61876 0.00000 0.00000 -4.68472 0.00000 0.00000 0.00000 9.23385 0.00000 0.00000 9.23385 MAIN DIRECTIONS OF THE EFG 1.0000 0.9732 0.0000 -0.9732 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.2 :ETA007: ASYMM. ETA = 0.01468 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67887E+00 :EFG008: EFG = 9.23380 *10**21 V / m**2 V20 TOT/SRF= 7.99670 0.58622 V22 TOT/SRF= 0.00176 0.00002 V22M TOT/SRF= 0.06763 0.00107 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.61514 0.06763 0.00000 -4.54925 0.00000 0.00000 0.06763 -4.61866 0.00000 0.00000 -4.68455 0.00000 0.00000 0.00000 9.23380 0.00000 0.00000 9.23380 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9743 0.0000 0.9743 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.3 :ETA008: ASYMM. ETA = 0.01465 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58552E+00 :EFG009: EFG = 12.50899 *10**21 V / m**2 V20 TOT/SRF= -5.55531 -0.42832 V22 TOT/SRF= 0.00070 0.00001 V22M TOT/SRF= 9.30164 0.80439 V21 TOT/SRF= 0.27421 -0.01990 V21M TOT/SRF= -0.27370 0.01992 3.20806 9.30164 0.27421 12.50899 0.00000 0.00000 9.30164 3.20666 -0.27370 0.00000 -5.83525 0.00000 0.27421 -0.27370 -6.41471 0.00000 0.00000 -6.67375 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9999 -0.4728 0.9999 1.0000 0.4728 0.0000 -0.9455 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 47.9 :ETA009: ASYMM. ETA = 0.06703 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58552E+00 :EFG010: EFG = 12.50915 *10**21 V / m**2 V20 TOT/SRF= -5.55556 -0.42832 V22 TOT/SRF= 0.00117 0.00001 V22M TOT/SRF= -9.30164 -0.80439 V21 TOT/SRF= 0.27421 -0.01990 V21M TOT/SRF= 0.27371 -0.01992 3.20868 -9.30164 0.27421 12.50915 0.00000 0.00000 -9.30164 3.20633 0.27371 0.00000 -5.83524 0.00000 0.27421 0.27371 -6.41501 0.00000 0.00000 -6.67391 MAIN DIRECTIONS OF THE EFG 1.0000 0.9998 -0.4725 -0.9999 1.0000 -0.4725 0.0000 0.9450 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 47.9 :ETA010: ASYMM. ETA = 0.06705 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 415.840930360 0.000000000 0.000000000 -415.840930360 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 415.815176841 0.000000000 0.000000000 415.815176841 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.025402411 0.000000000 0.000000000 -0.025402411 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.467862089 0.000000000 0.000000000 -110.467862089 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.500041990 0.000000000 0.000000000 110.500041990 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.007044610 0.000000000 0.000000000 0.007044610 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.871474839 0.000000000 0.000000000 388.871474839 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.877938983 0.000000000 0.000000000 -388.877938983 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 340.641027410 -239.214918672 239.161878496 -40.176213285 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 340.644977255 -239.220665436 -239.161699458 -40.176551240 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1321073E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1321073E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1321079E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1321079E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3027902E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3027902E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5103416E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5103416E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5103435E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5103435E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1069530E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1069530E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5600273E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5600273E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5600307E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5600307E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1459851E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1459851E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1464218E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1464218E-02 :DEN : DENSITY INTEGRAL = -143848.63840730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64682 -0.64682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53743 0.53743 :VZERO:v0,v0c,v0x -1.50727 -0.64682 -0.86045 v5,v5c,v5x -1.50727 -0.64682 -0.86045 :VZERY:v0,v0c,v0x -0.08845 0.53743 -0.62587 v5,v5c,v5x -0.08845 0.53743 -0.62587 :VZERX:v0,v0c,v0x -0.08844 0.53743 -0.62588 v5,v5c,v5x -0.08844 0.53743 -0.62588 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3032 E(BOTTOM)= -6.486 E(TOP)= -6.120 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1582 E(BOTTOM)= -3.641 E(TOP)= -2.676 3 4 154 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6527 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 140 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.535 E(TOP)= -200.000 2 -1 142 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3032 E(BOTTOM)= -6.486 E(TOP)= -6.120 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1582 E(BOTTOM)= -3.641 E(TOP)= -2.676 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6527 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.535 E(TOP)= -200.000 2 -1 143 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9419 E(BOTTOM)= -2.394 E(TOP)= -1.490 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5579 E(BOTTOM)= -1.252 E(TOP)= 0.136 2 3 180 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 171 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 170 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6563 E(BOTTOM)= -1.747 E(TOP)= 0.435 1 2 208 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6280 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 205 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6280 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 210 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6882 E(BOTTOM)= -1.783 E(TOP)= 0.406 1 2 211 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6882 E(BOTTOM)= -1.783 E(TOP)= 0.406 1 2 209 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2669821 -6.2669818 -6.2669572 -6.2669534 -6.2668299 :EIG00006: -6.2668299 -6.2667999 -6.2667998 -3.6568539 -3.6568307 :EIG00011: -3.6567993 -3.6567928 -3.6567924 -3.6567816 -3.6567811 :EIG00016: -3.6567631 -3.6550251 -3.6550167 -3.6550157 -3.6550137 :EIG00021: -3.6550031 -3.6550010 -3.6549995 -3.6549972 -3.6549820 :EIG00026: -3.6549782 -3.6549679 -3.6549653 -3.6549626 -3.6549607 :EIG00031: -3.6549510 -3.6549464 -3.6487887 -3.6487527 -3.6487273 :EIG00036: -3.6487201 -3.6487061 -3.6486861 -3.6486842 -3.6486753 :EIG00041: -3.6468810 -3.6468758 -3.6468595 -3.6468556 -3.6468534 :EIG00046: -3.6468506 -3.6468493 -3.6468456 -3.6468393 -3.6468332 :EIG00051: -3.6468280 -3.6468231 -3.6468222 -3.6468180 -3.6468171 :EIG00056: -3.6468148 -3.6386499 -3.6386481 -3.6386449 -3.6386067 :EIG00061: -3.6385955 -3.6385908 -3.6385869 -3.6385836 -3.0932874 :EIG00066: -3.0932434 -3.0931669 -3.0931664 -3.0928816 -3.0928614 :EIG00071: -3.0928354 -3.0928351 -3.0890114 -3.0890082 -3.0889871 :EIG00076: -3.0889839 -3.0889798 -3.0889767 -3.0889542 -3.0889510 :EIG00081: -3.0879966 -3.0879753 -3.0879738 -3.0879724 -3.0879628 :EIG00086: -3.0879481 -3.0879394 -3.0879371 -1.9108951 -1.9108785 :EIG00091: -1.9073671 -1.9073473 -1.9065273 -1.9065273 -1.9065137 :EIG00096: -1.9065137 -1.8873337 -1.8873305 -1.8846771 -1.8846771 :EIG00101: -0.8509451 -0.8492695 -0.8401887 -0.8376752 -0.7935804 :EIG00106: -0.7935773 -0.7821466 -0.7821409 -0.7622133 -0.7621443 :EIG00111: -0.7596613 -0.7596435 -0.7549811 -0.7549163 -0.7541400 :EIG00116: -0.7538774 -0.7420234 -0.7420085 -0.7418316 -0.7356518 :EIG00121: -0.7192457 -0.7121944 -0.7121922 -0.7096449 -0.7058271 :EIG00126: -0.7037751 -0.7037750 -0.7016500 -0.6070416 -0.6066520 :EIG00131: -0.6048146 -0.6037433 -0.5960435 -0.5953789 -0.5951913 :EIG00136: -0.5926786 -0.5912905 -0.5910681 -0.5870851 -0.5857027 :EIG00141: -0.5838293 -0.5821579 -0.5788988 -0.5780553 -0.5775264 :EIG00146: -0.5694144 -0.5681928 -0.5681912 -0.5651513 -0.5649197 :EIG00151: -0.5621246 -0.5606773 -0.5600311 -0.5595484 -0.5593697 :EIG00156: -0.5588052 -0.5582969 -0.5580447 -0.5568471 -0.5528214 :EIG00161: -0.5510721 -0.5510694 -0.5321532 -0.5312674 0.0157038 :EIG00166: 0.0157079 0.0157987 0.0158360 0.0222300 0.0222410 :EIG00171: 0.0223492 0.0223899 0.0935421 0.0938378 0.0938603 :EIG00176: 0.0967665 0.1005532 0.1005741 0.1220971 0.1221172 :EIG00181: 0.1664675 0.1665342 0.1688441 0.1689021 0.1840578 :EIG00186: 0.1842221 0.1865389 0.1867277 0.2248345 0.2260175 :EIG00191: 0.2266728 0.2271245 0.2274777 0.2324887 0.2332021 :EIG00196: 0.2335170 0.2336522 0.2353210 0.2505286 0.2505479 :EIG00201: 0.2602010 0.2648954 0.2657794 0.2688590 0.2705845 :EIG00206: 0.2813443 0.3078803 0.3091168 0.3130305 0.3131708 :EIG00211: 0.3140773 0.3247967 0.3308219 0.3308579 0.3605577 :EIG00216: 0.3611075 0.3652697 0.3659442 0.3684837 0.3686801 :EIG00221: 0.3715645 0.3743912 0.3754648 0.3761922 0.3787324 :EIG00226: 0.3790779 0.3828480 0.3850660 0.3883286 0.3922494 :EIG00231: 0.3923738 0.3954410 0.3984270 0.4028456 0.4037483 :EIG00236: 0.4086285 0.4130705 0.4149263 0.4151642 0.4189570 :EIG00241: 0.4197871 0.4223431 0.4231091 0.4241250 0.4290779 :EIG00246: 0.4313839 0.4318265 0.4336691 0.4355204 0.4362617 :EIG00251: 0.4387846 0.4444991 0.4860466 0.4913245 0.4972071 :EIG00256: 0.4999417 0.5315868 0.5317642 0.5355720 0.5357963 :EIG00261: 0.5449817 0.5460166 0.5540179 0.5548978 0.6000049 :EIG00266: 0.6009884 0.6018075 0.6028619 0.6164703 0.6170747 :EIG00271: 0.6198550 0.6203630 0.6728249 0.6798133 0.6858232 :EIG00276: 0.6859325 0.6929483 0.6929865 0.7509649 0.7510489 :EIG00281: 0.7606953 0.7645376 0.8034950 0.8109533 0.8141114 :EIG00286: 0.8164893 0.8917298 0.8921997 0.9025881 0.9038120 :EIG00291: 0.9040845 0.9057030 0.9068727 0.9072349 0.9277607 :EIG00296: 0.9372740 0.9418534 0.9622515 0.9655022 0.9854993 :EIG00301: 0.9855258 0.9858828 0.9871644 0.9876746 0.9946527 :EIG00306: 0.9950079 1.0191612 1.0236296 1.0238916 1.0274721 :EIG00311: 1.0368702 1.0374457 1.0433224 1.0491813 1.0502454 :EIG00316: 1.0563908 1.0602129 1.0634074 1.0641572 1.0642679 :EIG00321: 1.0687421 1.0778043 1.0802535 1.1046037 1.1126501 :EIG00326: 1.1164110 1.1180814 1.1296247 1.1389195 1.1412895 :EIG00331: 1.1474749 1.1480905 1.1484252 1.1591277 1.1641381 :EIG00336: 1.1763535 1.1793587 1.1948101 1.1957925 1.1968438 :EIG00341: 1.1984895 1.2041560 1.2049676 1.2075964 1.2103772 :EIG00346: 1.2118771 1.2139070 1.2148080 1.2149723 1.2203842 :EIG00351: 1.2358835 1.2373749 1.2418363 1.2553563 1.2769138 :EIG00356: 1.2874223 1.2876395 1.2969277 1.3049749 1.3141117 :EIG00361: 1.3242313 1.3373298 1.3451938 1.3553043 1.3702323 :EIG00366: 1.3704995 1.3728801 1.3977797 1.4004871 1.4083647 :EIG00371: 1.4241677 1.4250039 1.4331061 1.4333058 1.4413918 :EIG00376: 1.4482302 1.4671557 1.4694685 1.4843596 1.4962088 :EIG00381: 1.5098659 1.5124550 1.5134511 1.5212125 1.5434540 :EIG00386: 1.5546402 1.5626883 1.5700733 1.5701058 1.5762134 :EIG00391: 1.5886507 1.5937892 1.5974018 1.5993438 1.6004912 :EIG00396: 1.6041886 1.6047107 1.6074146 1.6135039 1.6178955 :EIG00401: 1.6211123 1.6221055 1.6355854 1.6375695 1.6563005 :EIG00406: 1.6680005 1.6734904 1.6753860 1.6855538 1.6879661 :EIG00411: 1.6938934 1.7049277 1.7161612 1.7218622 1.7248090 :EIG00416: 1.7533998 1.8032523 1.8077433 1.8096008 1.8096877 :EIG00421: 1.8338117 1.8367872 1.8389800 1.8425005 1.8507484 :EIG00426: 1.8599012 1.8608274 1.8622619 1.8756009 1.8792633 :EIG00431: 1.8828605 1.8841330 1.9100056 1.9330949 1.9472477 :EIG00436: 1.9504753 1.9549834 1.9573693 1.9685907 1.9753909 :EIG00441: 1.9753940 1.9847970 1.9874150 1.9936399 1.9945195 :EIG00446: 1.9988033 2.0047695 2.0092422 2.0194622 2.0226595 :EIG00451: 2.0245028 2.0260352 2.0379392 2.0395939 2.0422437 :EIG00456: 2.0524205 2.0582580 2.0597928 2.0695361 2.0696502 :EIG00461: 2.0753466 2.0786108 2.0831980 2.0855500 2.0888138 :EIG00466: 2.0890365 2.0904096 2.0923539 2.0972805 2.1078623 :EIG00471: 2.1230672 2.1238308 2.1302000 2.1394884 2.1401399 :EIG00476: 2.1467784 2.1538888 2.1590339 2.1670480 2.1681166 :EIG00481: 2.1695493 2.1728851 2.1793000 2.1808180 2.2099594 :EIG00486: 2.2122464 2.2318527 2.2398092 2.2456586 2.2534660 :EIG00491: 2.2577436 2.2649217 2.2693545 2.2708379 2.2791696 :EIG00496: 2.2793723 2.2857329 2.2944799 2.3006903 2.3063055 :EIG00501: 2.3121090 2.3150480 2.3194379 2.3203939 2.3221198 :EIG00506: 2.3244121 2.3354648 2.3406164 2.3427295 2.3443425 :EIG00511: 2.3525911 2.3557544 2.3602262 2.3631372 2.3725269 :EIG00516: 2.3752321 2.3863392 2.3885366 2.3937705 2.3983240 :EIG00521: 2.4008179 2.4125230 2.4148364 2.4202356 2.4221911 :EIG00526: 2.4292629 2.4323286 2.4355055 2.4421044 2.4444728 :EIG00531: 2.4599623 2.4602859 2.4618246 2.4699253 2.4727724 :EIG00536: 2.4799481 2.4816450 2.4841643 2.4862805 2.4902743 :EIG00541: 2.4940961 2.4966809 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2669821 -6.2669821 -6.2669818 -6.2669818 -6.2669572 -6.2669572 -6.2669534 -6.2669534 -6.2668299 -6.2668299 -6.2668299 -6.2668299 -6.2667999 -6.2667999 -6.2667998 -6.2667998 -3.7850023 -3.7850023 -3.7849718 -3.7849718 -3.7849691 -3.7849691 -3.7849676 -3.7849676 -3.7849533 -3.7849533 -3.7849528 -3.7849528 -3.7849354 -3.7849354 -3.7849353 -3.7849353 -3.7822752 -3.7822752 -3.7822624 -3.7822624 -3.7822602 -3.7822602 -3.7822440 -3.7822440 -3.7822369 -3.7822369 -3.7822350 -3.7822350 -3.7822242 -3.7822242 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1.0276898 1.0276898 1.0368861 1.0368861 1.0376125 1.0376125 1.0433904 1.0433904 1.0493450 1.0493450 1.0497359 1.0497359 1.0567359 1.0567359 1.0604372 1.0604372 1.0637889 1.0637889 1.0642834 1.0642834 1.0643027 1.0643027 1.0690220 1.0690220 1.0780394 1.0780394 1.0804524 1.0804524 1.1045672 1.1045672 1.1129364 1.1129364 1.1163789 1.1163789 1.1181121 1.1181121 1.1295385 1.1295385 1.1386035 1.1386035 1.1413027 1.1413027 1.1463825 1.1463825 1.1484700 1.1484700 1.1504013 1.1504013 1.1591326 1.1591326 1.1642966 1.1642966 1.1764801 1.1764801 1.1795547 1.1795547 1.1947901 1.1947901 1.1957189 1.1957189 1.1971513 1.1971513 1.1985352 1.1985352 1.2041995 1.2041995 1.2050016 1.2050016 1.2077038 1.2077038 1.2103832 1.2103832 1.2119322 1.2119322 1.2139683 1.2139683 1.2148350 1.2148350 1.2149809 1.2149809 1.2205850 1.2205850 1.2359497 1.2359497 1.2374446 1.2374446 1.2418877 1.2418877 1.2553986 1.2553986 1.2769038 1.2769038 1.2873216 1.2873216 1.2876570 1.2876570 1.2969295 1.2969295 1.3049817 1.3049817 1.3141293 1.3141293 1.3242999 1.3242999 1.3373384 1.3373384 1.3451755 1.3451755 1.3552087 1.3552087 1.3702902 1.3702902 1.3705444 1.3705444 1.3728717 1.3728717 1.3970417 1.3970417 1.3998520 1.3998520 1.4084288 1.4084288 1.4242225 1.4242225 1.4251055 1.4251055 1.4330755 1.4330755 1.4332510 1.4332510 1.4409399 1.4409399 1.4477066 1.4477066 1.4666151 1.4666151 1.4686877 1.4686877 1.4844450 1.4844450 1.4963306 1.4963306 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.58132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.222674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1642 5.9705 5.040714.0394 1.0254 1.0254 1.0237 0.6596 1.2518 0.7391 1.2684 1.2689 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0185 -6.1814 5.8324 -3.0839 0.0963 -0.7301 13.9986 -3.6483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1458 0.1659 0.1381 0.2078 4.9445 0.4353 0.0408 0.2604 QXX QXY QYY QZZ UP TO R :VZZ001: -3.41400 0.00641 -3.47320 6.88720 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.222605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1642 5.9705 5.040714.0394 1.0254 1.0254 1.0237 0.6599 1.2510 0.7389 1.2704 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0185 -6.1814 5.8324 -3.0839 0.0963 -0.7301 13.9986 -3.6483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1458 0.1656 0.1381 0.2079 4.9444 0.4352 0.0408 0.2605 QXX QXY QYY QZZ UP TO R :VZZ002: -3.42696 -0.03196 -3.46086 6.88781 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.512073 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9470 5.3972 0.1508 0.0142 1.7740 1.7740 1.7282 0.0362 0.0307 0.0196 0.0347 0.0347 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9148 -1.8825 5.2227 -0.5687 0.0052 -0.7867 0.0010 -0.8005 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0322 0.3464 0.1745 0.3412 0.1456 0.3181 0.0131 0.3047 QXX QXY QYY QZZ UP TO R :VZZ003: 3.51155 -0.00041 3.50963 -7.02118 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521251 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1618 0.0143 1.7717 1.7717 1.7256 0.0445 0.0337 0.0195 0.0345 0.0345 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9039 5.2284 -0.5906 0.0060 -0.7477 0.0012 -0.7768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3127 0.1647 0.3041 0.1558 0.2927 0.0131 0.2915 QXX QXY QYY QZZ UP TO R :VZZ004: 3.59264 3.69652 3.59733 -7.18997 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521222 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1618 0.0143 1.7717 1.7718 1.7256 0.0445 0.0337 0.0195 0.0345 0.0345 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9039 5.2283 -0.5906 0.0060 -0.7477 0.0012 -0.7768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3127 0.1647 0.3040 0.1558 0.2926 0.0131 0.2915 QXX QXY QYY QZZ UP TO R :VZZ005: 3.59245 -3.69706 3.59737 -7.18981 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.443114 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6443 3.7716 0.0205 0.0053 1.3363 1.3364 1.1508 0.0128 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6114 -0.7334 0.0124 -1.1153 0.0028 -1.6921 0.0006 -2.6859 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0329 0.2235 3.7592 0.2766 0.0177 0.4194 0.0047 0.3886 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15518 -0.00136 -6.15998 12.31516 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386454 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7157 0.0129 0.0030 1.2950 1.2951 1.1539 0.0100 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6197 -0.6972 0.0230 -0.7586 0.0021 -1.4300 0.0005 -1.9492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1933 3.6928 0.2628 0.0108 0.3891 0.0025 0.4005 QXX QXY QYY QZZ UP TO R :VZZ007: -4.35299 -0.06555 -4.35652 8.70952 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386431 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7157 0.0129 0.0030 1.2958 1.2958 1.1539 0.0100 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6197 -0.6972 0.0230 -0.7586 0.0021 -1.4300 0.0005 -1.9492 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1929 3.6928 0.2629 0.0108 0.3890 0.0025 0.4005 QXX QXY QYY QZZ UP TO R :VZZ008: -4.35349 0.06444 -4.35571 8.70920 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.485894 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6508 3.7986 0.0279 0.0065 1.2546 1.2548 1.3582 0.0054 0.0107 0.0130 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6123 -0.7655 0.0255 -0.9547 0.0040 -1.6731 0.0010 -2.4068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0385 0.2646 3.7731 0.2802 0.0239 0.4364 0.0055 0.3978 QXX QXY QYY QZZ UP TO R :VZZ009: 3.40852 8.72194 3.41048 -6.81901 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.485917 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6508 3.7986 0.0279 0.0065 1.2547 1.2546 1.3582 0.0054 0.0107 0.0130 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6123 -0.7655 0.0255 -0.9547 0.0040 -1.6731 0.0010 -2.4068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0385 0.2647 3.7731 0.2801 0.0239 0.4364 0.0055 0.3978 QXX QXY QYY QZZ UP TO R :VZZ010: 3.41372 -8.72188 3.40747 -6.82118 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000025 :SUM : SUM OF EIGENVALUES = -721.135916242 :XSUM : SUM OF EIGENVALUES = -721.705385314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1625964645 Phidc= 93.8699803384 Eimp-TrlogGimp= -42.986700723 Tr(Sigma*G)/2-Phidc= -50.7073838739 = 17.5290163444 sum_i Sigma_oo(i)*n(i)/2= 43.4394846571 *n/2= 44.1138986487 :EORB -29.815394401 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 293.759996544 0.000000000 0.000000000 293.759996544 :1S 001: 1S -5586.622580331 Ry :2S 001: 2S -975.813876788 Ry :2PP001: 2P* -934.594408318 Ry :2P 001: 2P -814.949704039 Ry :3S 001: 3S -227.533011110 Ry :3PP001: 3P* -209.095357362 Ry :3P 001: 3P -182.895896116 Ry :3DD001: 3D* -152.167695479 Ry :3D 001: 3D -146.506970435 Ry :4S 001: 4S -47.828086586 Ry :4PP001: 4P* -40.051884769 Ry :4P 001: 4P -33.855336217 Ry :4DD001: 4D* -21.123765847 Ry :4D 001: 4D -19.973583707 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.744125141 0.000000000 0.000000000 -293.744125141 :1S 002: 1S -5586.622574549 Ry :2S 002: 2S -975.813870793 Ry :2PP002: 2P* -934.594402364 Ry :2P 002: 2P -814.949698059 Ry :3S 002: 3S -227.533005364 Ry :3PP002: 3P* -209.095351566 Ry :3P 002: 3P -182.895890436 Ry :3DD002: 3D* -152.167689633 Ry :3D 002: 3D -146.506964614 Ry :4S 002: 4S -47.828083841 Ry :4PP002: 4P* -40.051882073 Ry :4P 002: 4P -33.855333977 Ry :4DD002: 4D* -21.123763717 Ry :4D 002: 4D -19.973581717 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.019011053 0.000000000 0.000000000 0.019011053 :1S 003: 1S -1169.780847000 Ry :2S 003: 2S -157.391643676 Ry :2PP003: 2P* -143.129883587 Ry :2P 003: 2P -138.101877276 Ry :3S 003: 3S -23.390535006 Ry :3PP003: 3P* -18.211751337 Ry :3P 003: 3P -17.440986266 Ry :3DD003: 3D* -8.354138937 Ry :3D 003: 3D -8.219643967 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 114.526735822 0.000000000 0.000000000 114.526735822 :1S 004: 1S -1169.801880474 Ry :2S 004: 2S -157.412428119 Ry :2PP004: 2P* -143.150690934 Ry :2P 004: 2P -138.122679083 Ry :3S 004: 3S -23.411334866 Ry :3PP004: 3P* -18.232554485 Ry :3P 004: 3P -17.461792516 Ry :3DD004: 3D* -8.374935873 Ry :3D 004: 3D -8.240442091 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 114.550407572 0.000000000 0.000000000 -114.550407572 :1S 005: 1S -1169.801877171 Ry :2S 005: 2S -157.412424957 Ry :2PP005: 2P* -143.150687750 Ry :2P 005: 2P -138.122675903 Ry :3S 005: 3S -23.411331930 Ry :3PP005: 3P* -18.232551548 Ry :3P 005: 3P -17.461789585 Ry :3DD005: 3D* -8.374932940 Ry :3D 005: 3D -8.240439160 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.000962110 0.000000000 0.000000000 -0.000962110 :1S 006: 1S -36.582757568 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 297.795083293 0.000000000 0.000000000 -297.795083293 :1S 007: 1S -36.574177833 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 297.796115266 0.000000000 0.000000000 297.796115266 :1S 008: 1S -36.574172379 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 263.914713241 185.734392437 -185.693366857 25.916883228 :1S 009: 1S -36.600305408 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 263.915725009 185.731195901 185.697972666 25.917093278 :1S 010: 1S -36.600290557 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998640 :CINT Core integral, Spin Up atom 2 45.99998640 :CINT Core integral, Spin Up atom 3 27.99981620 :CINT Core integral, Spin Up atom 4 27.99981602 :CINT Core integral, Spin Up atom 5 27.99981602 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.589739 0.000000 5496469.779049 5504162.368789 :RTO002: 2 7692.578987 0.000000 5496469.776213 5504162.355201 :RTO003: 3 163.754892 0.000000 72195.836668 72359.591560 :RTO004: 4 163.939497 0.000000 72195.838688 72359.778185 :RTO005: 5 163.939322 0.000000 72195.838674 72359.777996 :RTO006: 6 14.956555 0.000000 304.077560 319.034115 :RTO007: 7 15.125037 0.000000 304.083412 319.208448 :RTO008: 8 15.124915 0.000000 304.083408 319.208323 :RTO009: 9 15.006354 0.000000 304.064959 319.071313 :RTO010: 10 15.006328 0.000000 304.064954 319.071281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.3614187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2226602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2225910 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5118890 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5210674 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5210380 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4431140 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3864539 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3864308 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4858938 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4859171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99688 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4934833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2283065 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2283038 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5096941 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215158 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215173 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4393004 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3861901 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3861930 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4763990 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4764051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0065417 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0065527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016836 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006448 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0006371 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0039828 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003015 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002834 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0109365 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0109525 :DIS : CHARGE DISTANCE ( 0.0109525 for atom 10 spin 1) 0.0053671 :BIG check (qbig,qrms,qtot) 0.365D-02 0.494D-02 0.537D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35167 DISTAN 2.747E-01 % :CHARG: CLM CHARGE /ATOM 82.13271 DISTAN 2.032E-02 % Step History 1 3.5000E-02 9.3566E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 1.0000E+00 1.0000E+00 1.0000E+00 :INFO : Number of Memory Steps 2 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.960099E-13 0.000000E+00 3.139868E-01 1.991789E+00 8.551100E-03 0.000000E+00 2 6.626287E-01 0.000000E+00 3.486419E-01 8.211177E-03 2.654078E+00 0.000000E+00 :INFO : / 0.241D+01 0.301D+01 :INFO : Ratio Explained 1.505E-02 Expected diagonalization 9.8020E-03 2.6541E-01 :INFO : Singular value 2.654E+00 Weight 9.901E-01 Projections -9.020E-02 1.297E-01 :INFO : Singular value 8.551E-03 Weight 1.037E-03 Projections -9.324E-02 -1.301E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 0.00 2.366E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 50.68 3.376E-01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.985D-01 0.200D+00 0.191D+00 0.985D-01 :DIRM : MEMORY 2/8 RESCALE 8.40 RED 0.841 PRED 1.000 NEXT 0.786 COND 1.33E+00 :INFOA : Angle MSEC to MSR1 Full 6.92 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.121E-02 |PRATT|= 1.696E-01 ANGLE= 2.6 DEGREES :DIRQ : |MSR1|= 6.023E-02 |PRATT|= 1.669E-01 ANGLE= 3.5 DEGREES :DIR : |MSR1|= 8.587E-02 |PRATT|= 2.379E-01 ANGLE= 3.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.65E-01 GREED: 0.098 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4456073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2253767 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2253348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5105150 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5213457 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5213385 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4411022 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3862289 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3862254 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802774 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.34283182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 122.081 0.000 0.000 -122.081 partial forces :FOR002: 2.ATOM 122.071 0.000 0.000 122.071 partial forces :FOR003: 3.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR004: 4.ATOM 4.059 0.000 0.000 4.059 partial forces :FOR005: 5.ATOM 4.050 0.000 0.000 -4.050 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 0.006 partial forces :FOR007: 7.ATOM 91.076 0.000 0.000 91.076 partial forces :FOR008: 8.ATOM 91.082 0.000 0.000 -91.082 partial forces :FOR009: 9.ATOM 76.957 -53.481 53.469 -14.259 partial forces :FOR010: 10.ATOM 76.960 -53.489 -53.464 -14.259 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -122.081 partial forces :FCA002: 2.ATOM 0.000 0.000 122.071 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.006 partial forces :FCA004: 4.ATOM 0.000 0.000 4.059 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.050 partial forces :FCA006: 6.ATOM 0.000 0.000 0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 91.076 partial forces :FCA008: 8.ATOM 0.000 0.000 -91.082 partial forces :FCA009: 9.ATOM -53.481 53.469 -14.259 partial forces :FCA010: 10.ATOM -53.489 -53.464 -14.259 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -122.080933816 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 122.071051700 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.006391358 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 4.058873733 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.050365582 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 0.006082500 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 91.076391546 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -91.081823717 partial forces :FGL009: 9.ATOM -53.480526235 53.468511639 -14.259330057 partial forces :FGL010: 10.ATOM -53.489469535 -53.463726792 -14.259457962 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.71879E-01 :EFG001: EFG = 8.24708 *10**21 V / m**2 V20 TOT/SRF= 7.14218 -0.00707 V22 TOT/SRF= 0.02020 0.00008 V22M TOT/SRF= -0.00315 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.10334 -0.00315 0.00000 -4.10310 0.00000 0.00000 -0.00315 -4.14374 0.00000 0.00000 -4.14398 0.00000 0.00000 0.00000 8.24708 0.00000 0.00000 8.24708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0775 0.0000 -0.0775 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 4.4 :ETA001: ASYMM. ETA = 0.00496 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.71908E-01 :EFG002: EFG = 8.24732 *10**21 V / m**2 V20 TOT/SRF= 7.14239 -0.00707 V22 TOT/SRF= 0.01456 0.00005 V22M TOT/SRF= -0.00815 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.10910 -0.00815 0.00000 -4.10698 0.00000 0.00000 -0.00815 -4.13822 0.00000 0.00000 -4.14034 0.00000 0.00000 0.00000 8.24732 0.00000 0.00000 8.24732 MAIN DIRECTIONS OF THE EFG 1.0000 0.2608 0.0000 -0.2608 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 14.6 :ETA002: ASYMM. ETA = 0.00405 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28538E+00 :EFG003: EFG = -7.20687 *10**21 V / m**2 V20 TOT/SRF= -6.24133 -0.04652 V22 TOT/SRF= 0.00106 0.00001 V22M TOT/SRF= -0.00017 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.60449 -0.00017 0.00000 3.60451 0.00000 0.00000 -0.00017 3.60237 0.00000 0.00000 3.60236 0.00000 0.00000 0.00000 -7.20687 0.00000 0.00000 -7.20687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0820 0.0000 -0.0820 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 4.7 :ETA003: ASYMM. ETA = 0.00030 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25868E+00 :EFG004: EFG = -7.28843 *10**21 V / m**2 V20 TOT/SRF= -6.31196 -0.04460 V22 TOT/SRF= -0.00086 -0.00001 V22M TOT/SRF= 3.58303 0.03040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.64335 3.58303 0.00000 0.06118 0.00000 0.00000 3.58303 3.64508 0.00000 0.00000 7.22725 0.00000 0.00000 0.00000 -7.28843 0.00000 0.00000 -7.28843 MAIN DIRECTIONS OF THE EFG 1.0000 0.9998 0.0000 -0.9998 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.98321 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25868E+00 :EFG005: EFG = -7.28833 *10**21 V / m**2 V20 TOT/SRF= -6.31188 -0.04460 V22 TOT/SRF= -0.00094 0.00000 V22M TOT/SRF= -3.58327 -0.03040 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.64322 -3.58327 0.00000 0.06090 0.00000 0.00000 -3.58327 3.64510 0.00000 0.00000 7.22743 0.00000 0.00000 0.00000 -7.28833 0.00000 0.00000 -7.28833 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9997 0.0000 0.9997 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.98329 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63291E+00 :EFG006: EFG = 13.16900 *10**21 V / m**2 V20 TOT/SRF= 11.40469 0.94151 V22 TOT/SRF= 0.00162 0.00003 V22M TOT/SRF= -0.00061 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.58288 -0.00061 0.00000 -6.58277 0.00000 0.00000 -0.00061 -6.58612 0.00000 0.00000 -6.58623 0.00000 0.00000 0.00000 13.16900 0.00000 0.00000 13.16900 MAIN DIRECTIONS OF THE EFG 1.0000 0.1809 0.0000 -0.1809 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 10.3 :ETA006: ASYMM. ETA = 0.00026 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67733E+00 :EFG007: EFG = 9.29901 *10**21 V / m**2 V20 TOT/SRF= 8.05318 0.58767 V22 TOT/SRF= 0.00183 0.00002 V22M TOT/SRF= -0.06714 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.64768 -0.06714 0.00000 -4.58234 0.00000 0.00000 -0.06714 -4.65133 0.00000 0.00000 -4.71667 0.00000 0.00000 0.00000 9.29901 0.00000 0.00000 9.29901 MAIN DIRECTIONS OF THE EFG 1.0000 0.9732 0.0000 -0.9732 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.2 :ETA007: ASYMM. ETA = 0.01444 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67732E+00 :EFG008: EFG = 9.29882 *10**21 V / m**2 V20 TOT/SRF= 8.05302 0.58769 V22 TOT/SRF= 0.00154 0.00002 V22M TOT/SRF= 0.06664 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.64787 0.06664 0.00000 -4.58276 0.00000 0.00000 0.06664 -4.65095 0.00000 0.00000 -4.71607 0.00000 0.00000 0.00000 9.29882 0.00000 0.00000 9.29882 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9772 0.0000 0.9772 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.3 :ETA008: ASYMM. ETA = 0.01434 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58667E+00 :EFG009: EFG = 12.78898 *10**21 V / m**2 V20 TOT/SRF= -5.85220 -0.43606 V22 TOT/SRF= 0.00011 -0.00002 V22M TOT/SRF= 9.41021 0.81136 V21 TOT/SRF= 0.27593 -0.01998 V21M TOT/SRF= -0.27555 0.02000 3.37887 9.41021 0.27593 12.78898 0.00000 0.00000 9.41021 3.37866 -0.27555 0.00000 -5.86170 0.00000 0.27593 -0.27555 -6.75753 0.00000 0.00000 -6.92728 MAIN DIRECTIONS OF THE EFG 1.0000 -1.0000 -0.3078 1.0000 1.0000 0.3078 0.0000 -0.6156 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 46.3 :ETA009: ASYMM. ETA = 0.08332 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58669E+00 :EFG010: EFG = 12.78945 *10**21 V / m**2 V20 TOT/SRF= -5.85305 -0.43607 V22 TOT/SRF= 0.00184 0.00001 V22M TOT/SRF= -9.41019 -0.81134 V21 TOT/SRF= 0.27593 -0.01998 V21M TOT/SRF= 0.27557 -0.02000 3.38110 -9.41019 0.27593 12.78945 0.00000 0.00000 -9.41019 3.37742 0.27557 0.00000 -5.86142 0.00000 0.27593 0.27557 -6.75852 0.00000 0.00000 -6.92803 MAIN DIRECTIONS OF THE EFG 1.0000 0.9998 -0.3074 -0.9998 1.0000 -0.3074 0.0000 0.6147 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 46.3 :ETA010: ASYMM. ETA = 0.08340 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 426.386718757 0.000000000 0.000000000 -426.386718757 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 426.445538837 0.000000000 0.000000000 426.445538837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.045802681 0.000000000 0.000000000 -0.045802681 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 130.888979720 0.000000000 0.000000000 -130.888979720 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 130.913323389 0.000000000 0.000000000 130.913323389 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.040366861 0.000000000 0.000000000 0.040366861 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.348942965 0.000000000 0.000000000 388.348942965 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.392187618 0.000000000 0.000000000 -388.392187618 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.287722611 -241.603588593 241.594678569 -42.352723723 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.289155899 -241.643266016 -241.556331526 -42.356741589 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1330850E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1330850E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1330844E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1330844E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3018008E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3018008E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5135425E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5135425E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5135494E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5135494E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1058818E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1058818E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5514682E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5514682E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5514839E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5514839E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1435013E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1435013E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1439197E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1439197E-02 :DEN : DENSITY INTEGRAL = -143847.92149337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64366 -0.64366 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53781 0.53781 :VZERO:v0,v0c,v0x -1.50458 -0.64366 -0.86092 v5,v5c,v5x -1.50458 -0.64366 -0.86092 :VZERY:v0,v0c,v0x -0.08803 0.53781 -0.62584 v5,v5c,v5x -0.08803 0.53781 -0.62584 :VZERX:v0,v0c,v0x -0.08803 0.53781 -0.62584 v5,v5c,v5x -0.08803 0.53781 -0.62584 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3056 E(BOTTOM)= -6.488 E(TOP)= -6.123 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1606 E(BOTTOM)= -3.643 E(TOP)= -2.678 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6551 E(BOTTOM)= -3.668 E(TOP)= -3.642 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.538 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3057 E(BOTTOM)= -6.489 E(TOP)= -6.123 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1606 E(BOTTOM)= -3.643 E(TOP)= -2.678 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6551 E(BOTTOM)= -3.668 E(TOP)= -3.642 0 1 147 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.538 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9389 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 176 LOCAL ORBITAL :E1_0003: E( 1)= -0.5550 E(BOTTOM)= -1.249 E(TOP)= 0.139 2 3 170 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9643 E(BOTTOM)= -2.417 E(TOP)= -1.512 3 4 167 LOCAL ORBITAL :E1_0004: E( 1)= -0.5805 E(BOTTOM)= -1.275 E(TOP)= 0.114 2 3 174 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9643 E(BOTTOM)= -2.417 E(TOP)= -1.512 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.5805 E(BOTTOM)= -1.275 E(TOP)= 0.114 2 3 177 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6535 E(BOTTOM)= -1.745 E(TOP)= 0.438 1 2 216 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6295 E(BOTTOM)= -1.715 E(TOP)= 0.456 1 2 210 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6295 E(BOTTOM)= -1.715 E(TOP)= 0.456 1 2 205 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6849 E(BOTTOM)= -1.780 E(TOP)= 0.410 1 2 200 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6849 E(BOTTOM)= -1.780 E(TOP)= 0.410 1 2 202 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2694298 -6.2694295 -6.2694061 -6.2694024 -6.2692715 :EIG00006: -6.2692713 -6.2692426 -6.2692426 -3.6590857 -3.6590649 :EIG00011: -3.6590430 -3.6590291 -3.6590041 -3.6590004 -3.6589972 :EIG00016: -3.6589771 -3.6574800 -3.6574738 -3.6574712 -3.6574702 :EIG00021: -3.6574573 -3.6574521 -3.6574421 -3.6574393 -3.6574319 :EIG00026: -3.6574296 -3.6574055 -3.6574032 -3.6574019 -3.6573966 :EIG00031: -3.6573867 -3.6573834 -3.6511267 -3.6510970 -3.6510536 :EIG00036: -3.6510458 -3.6510450 -3.6510352 -3.6510033 -3.6509908 :EIG00041: -3.6494001 -3.6493928 -3.6493850 -3.6493796 -3.6493615 :EIG00046: -3.6493559 -3.6493508 -3.6493479 -3.6493463 -3.6493416 :EIG00051: -3.6493388 -3.6493356 -3.6493139 -3.6493111 -3.6493072 :EIG00056: -3.6493010 -3.6409215 -3.6409115 -3.6408785 -3.6408709 :EIG00061: -3.6408638 -3.6408442 -3.6408227 -3.6408206 -3.0950787 :EIG00066: -3.0950348 -3.0949590 -3.0949585 -3.0946717 -3.0946516 :EIG00071: -3.0946262 -3.0946260 -3.0916926 -3.0916854 -3.0916620 :EIG00076: -3.0916609 -3.0916545 -3.0916532 -3.0916292 -3.0916215 :EIG00081: -3.0906811 -3.0906600 -3.0906573 -3.0906490 -3.0906455 :EIG00086: -3.0906261 -3.0906177 -3.0906129 -1.9118272 -1.9118132 :EIG00091: -1.9082927 -1.9082763 -1.9074577 -1.9074577 -1.9074463 :EIG00096: -1.9074463 -1.8844114 -1.8844091 -1.8817508 -1.8817508 :EIG00101: -0.8487946 -0.8470308 -0.8381284 -0.8354826 -0.7912718 :EIG00106: -0.7912687 -0.7799303 -0.7799246 -0.7598526 -0.7597802 :EIG00111: -0.7572144 -0.7571833 -0.7525985 -0.7525346 -0.7517885 :EIG00116: -0.7514513 -0.7407236 -0.7403244 -0.7403164 -0.7338086 :EIG00121: -0.7204502 -0.7135054 -0.7135027 -0.7100903 -0.7067756 :EIG00126: -0.7043088 -0.7043087 -0.7026162 -0.6075911 -0.6070973 :EIG00131: -0.6056142 -0.6044345 -0.5968162 -0.5963706 -0.5954149 :EIG00136: -0.5932096 -0.5916013 -0.5910504 -0.5875291 -0.5857027 :EIG00141: -0.5839601 -0.5823495 -0.5793368 -0.5782293 -0.5773830 :EIG00146: -0.5692136 -0.5684383 -0.5684371 -0.5656564 -0.5655278 :EIG00151: -0.5625658 -0.5587484 -0.5575992 -0.5574616 -0.5571175 :EIG00156: -0.5564647 -0.5564326 -0.5560442 -0.5553669 -0.5534610 :EIG00161: -0.5488465 -0.5488441 -0.5303240 -0.5296643 0.0162777 :EIG00166: 0.0162880 0.0163233 0.0163626 0.0223113 0.0223257 :EIG00171: 0.0224178 0.0224589 0.0937469 0.0943064 0.0943266 :EIG00176: 0.0969548 0.1009878 0.1010115 0.1228047 0.1228260 :EIG00181: 0.1671972 0.1672681 0.1695948 0.1696531 0.1846341 :EIG00186: 0.1848037 0.1871424 0.1873316 0.2247242 0.2274370 :EIG00191: 0.2281807 0.2286385 0.2287065 0.2340785 0.2343423 :EIG00196: 0.2348443 0.2352013 0.2353512 0.2490455 0.2490608 :EIG00201: 0.2601726 0.2655164 0.2655615 0.2685695 0.2703120 :EIG00206: 0.2817841 0.3070685 0.3083045 0.3118158 0.3119083 :EIG00211: 0.3163342 0.3267767 0.3304111 0.3304369 0.3632623 :EIG00216: 0.3638327 0.3666209 0.3671661 0.3696487 0.3700037 :EIG00221: 0.3715105 0.3743628 0.3774448 0.3783660 0.3788440 :EIG00226: 0.3791381 0.3826837 0.3845023 0.3897722 0.3925981 :EIG00231: 0.3926898 0.3976442 0.3989908 0.4044087 0.4045223 :EIG00236: 0.4085665 0.4142123 0.4159443 0.4167785 0.4200684 :EIG00241: 0.4208546 0.4237559 0.4240569 0.4251141 0.4303535 :EIG00246: 0.4324326 0.4329277 0.4354480 0.4365491 0.4374236 :EIG00251: 0.4396638 0.4457629 0.4850980 0.4905620 0.4959371 :EIG00256: 0.4987999 0.5301084 0.5302886 0.5341018 0.5343224 :EIG00261: 0.5449385 0.5459025 0.5538468 0.5546606 0.6001147 :EIG00266: 0.6011149 0.6019218 0.6030020 0.6165100 0.6171073 :EIG00271: 0.6197535 0.6202652 0.6716994 0.6786939 0.6849853 :EIG00276: 0.6850947 0.6921996 0.6922463 0.7499076 0.7499922 :EIG00281: 0.7602124 0.7640588 0.8029517 0.8101828 0.8132511 :EIG00286: 0.8157267 0.8910209 0.8914794 0.9025596 0.9031001 :EIG00291: 0.9041773 0.9057175 0.9063537 0.9069683 0.9285914 :EIG00296: 0.9383660 0.9426047 0.9629830 0.9653724 0.9853789 :EIG00301: 0.9857828 0.9865771 0.9870285 0.9875640 0.9946378 :EIG00306: 0.9949955 1.0202440 1.0229160 1.0231800 1.0276589 :EIG00311: 1.0361013 1.0386030 1.0436921 1.0483765 1.0496176 :EIG00316: 1.0567365 1.0594228 1.0624210 1.0655488 1.0656713 :EIG00321: 1.0690095 1.0790426 1.0816809 1.1059755 1.1130881 :EIG00326: 1.1181769 1.1182269 1.1291607 1.1390363 1.1427680 :EIG00331: 1.1497150 1.1503303 1.1504368 1.1590920 1.1647427 :EIG00336: 1.1758521 1.1788651 1.1950854 1.1957696 1.1977538 :EIG00341: 1.1989728 1.2039509 1.2042557 1.2070134 1.2096569 :EIG00346: 1.2111312 1.2141769 1.2149355 1.2151392 1.2206057 :EIG00351: 1.2367331 1.2379287 1.2431296 1.2556852 1.2769600 :EIG00356: 1.2877512 1.2886038 1.2977915 1.3053280 1.3151105 :EIG00361: 1.3241016 1.3370561 1.3447730 1.3551051 1.3705476 :EIG00366: 1.3708204 1.3727846 1.3984391 1.4011284 1.4089818 :EIG00371: 1.4246999 1.4255258 1.4340087 1.4342014 1.4426143 :EIG00376: 1.4488466 1.4674034 1.4692858 1.4848285 1.4966316 :EIG00381: 1.5103697 1.5128945 1.5132806 1.5212165 1.5430078 :EIG00386: 1.5541744 1.5635824 1.5702420 1.5702707 1.5765097 :EIG00391: 1.5892024 1.5943119 1.5978432 1.5994850 1.6010939 :EIG00396: 1.6044077 1.6048750 1.6077208 1.6137818 1.6180546 :EIG00401: 1.6218556 1.6224514 1.6360830 1.6379869 1.6569654 :EIG00406: 1.6691635 1.6738993 1.6757432 1.6864185 1.6881738 :EIG00411: 1.6942819 1.7050869 1.7160879 1.7218647 1.7252083 :EIG00416: 1.7535364 1.8035605 1.8078821 1.8095180 1.8097635 :EIG00421: 1.8341485 1.8371333 1.8388151 1.8423596 1.8524247 :EIG00426: 1.8601764 1.8613515 1.8624233 1.8773471 1.8793019 :EIG00431: 1.8831174 1.8842483 1.9103277 1.9325463 1.9471390 :EIG00436: 1.9505579 1.9549279 1.9573143 1.9686374 1.9755085 :EIG00441: 1.9762512 1.9843750 1.9868808 1.9932696 1.9938617 :EIG00446: 1.9991844 2.0051804 2.0089343 2.0205011 2.0236300 :EIG00451: 2.0250134 2.0259496 2.0379779 2.0392724 2.0420682 :EIG00456: 2.0527367 2.0578645 2.0596877 2.0692477 2.0692669 :EIG00461: 2.0749704 2.0783676 2.0840757 2.0860014 2.0892579 :EIG00466: 2.0894115 2.0903080 2.0929833 2.0979390 2.1075972 :EIG00471: 2.1228190 2.1234415 2.1305556 2.1398462 2.1399033 :EIG00476: 2.1467787 2.1534311 2.1589860 2.1665738 2.1678734 :EIG00481: 2.1691761 2.1726608 2.1789917 2.1802883 2.2102975 :EIG00486: 2.2125467 2.2317661 2.2401029 2.2458605 2.2537004 :EIG00491: 2.2580662 2.2649013 2.2691272 2.2712659 2.2790875 :EIG00496: 2.2792620 2.2859949 2.2940943 2.3003531 2.3062446 :EIG00501: 2.3120321 2.3148414 2.3191949 2.3209089 2.3220243 :EIG00506: 2.3243046 2.3361867 2.3403135 2.3422553 2.3440285 :EIG00511: 2.3523028 2.3557617 2.3600645 2.3630493 2.3728474 :EIG00516: 2.3750264 2.3864932 2.3881761 2.3940525 2.3984733 :EIG00521: 2.4011503 2.4124125 2.4146949 2.4206411 2.4220884 :EIG00526: 2.4296545 2.4323722 2.4352719 2.4420770 2.4442095 :EIG00531: 2.4604977 2.4609457 2.4622580 2.4702596 2.4729934 :EIG00536: 2.4802507 2.4817140 2.4843194 2.4866303 2.4905422 :EIG00541: 2.4940735 2.4967379 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2694298 -6.2694298 -6.2694295 -6.2694295 -6.2694061 -6.2694061 -6.2694024 -6.2694024 -6.2692715 -6.2692715 -6.2692713 -6.2692713 -6.2692426 -6.2692426 -6.2692426 -6.2692426 -3.7872340 -3.7872340 -3.7872125 -3.7872125 -3.7871889 -3.7871889 -3.7871884 -3.7871884 -3.7871794 -3.7871794 -3.7871691 -3.7871691 -3.7871422 -3.7871422 -3.7871418 -3.7871418 -3.7848589 -3.7848589 -3.7848490 -3.7848490 -3.7848238 -3.7848238 -3.7848199 -3.7848199 -3.7848130 -3.7848130 -3.7848010 -3.7848010 -3.7847791 -3.7847791 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0.5384834 0.5384834 0.5391058 0.5391058 0.5414840 0.5414840 0.5607331 0.5607331 0.5688014 0.5688014 0.5827886 0.5827886 0.5838086 0.5838086 0.6016896 0.6016896 0.6020743 0.6020743 0.6137663 0.6137663 0.6148016 0.6148016 0.6328274 0.6328274 0.6332337 0.6332337 0.6776784 0.6776784 0.6847387 0.6847387 0.6899535 0.6899535 0.6900129 0.6900129 0.6956622 0.6956622 0.6956646 0.6956646 0.7564110 0.7564110 0.7565008 0.7565008 0.7653070 0.7653070 0.7688770 0.7688770 0.8030719 0.8030719 0.8101809 0.8101809 0.8132563 0.8132563 0.8157806 0.8157806 0.8914365 0.8914365 0.8919011 0.8919011 0.9026891 0.9026891 0.9027970 0.9027970 0.9041189 0.9041189 0.9067937 0.9067937 0.9095756 0.9095756 0.9097095 0.9097095 0.9286790 0.9286790 0.9384119 0.9384119 0.9425701 0.9425701 0.9630002 0.9630002 0.9654268 0.9654269 0.9865858 0.9865858 0.9893845 0.9893845 0.9897694 0.9897694 0.9909088 0.9909088 0.9914295 0.9914295 0.9946366 0.9946366 0.9949946 0.9949946 1.0201873 1.0201873 1.0231783 1.0231783 1.0234579 1.0234579 1.0278585 1.0278585 1.0361250 1.0361250 1.0387467 1.0387467 1.0437451 1.0437451 1.0485448 1.0485448 1.0492150 1.0492150 1.0569469 1.0569469 1.0596540 1.0596540 1.0628913 1.0628913 1.0656074 1.0656074 1.0657020 1.0657020 1.0693017 1.0693017 1.0792807 1.0792807 1.0818790 1.0818790 1.1059373 1.1059373 1.1133761 1.1133761 1.1181910 1.1181910 1.1182103 1.1182103 1.1290750 1.1290750 1.1387659 1.1387659 1.1427943 1.1427943 1.1485383 1.1485383 1.1506506 1.1506506 1.1524467 1.1524467 1.1591031 1.1591031 1.1649268 1.1649268 1.1759749 1.1759749 1.1790634 1.1790634 1.1950807 1.1950807 1.1957506 1.1957506 1.1979953 1.1979953 1.1989875 1.1989875 1.2039910 1.2039910 1.2043001 1.2043001 1.2071325 1.2071325 1.2096681 1.2096681 1.2111924 1.2111924 1.2142370 1.2142370 1.2149597 1.2149597 1.2151487 1.2151487 1.2208128 1.2208128 1.2367997 1.2367997 1.2379909 1.2379909 1.2431779 1.2431779 1.2557287 1.2557287 1.2769498 1.2769498 1.2876444 1.2876444 1.2886194 1.2886194 1.2977959 1.2977959 1.3053351 1.3053351 1.3151282 1.3151282 1.3241697 1.3241697 1.3370669 1.3370669 1.3447545 1.3447545 1.3550072 1.3550072 1.3706023 1.3706023 1.3708651 1.3708651 1.3727801 1.3727801 1.3976775 1.3976775 1.4004689 1.4004689 1.4090457 1.4090457 1.4247611 1.4247611 1.4256295 1.4256295 1.4339762 1.4339762 1.4341479 1.4341479 1.4421227 1.4421227 1.4483041 1.4483041 1.4668592 1.4668592 1.4685272 1.4685272 1.4849299 1.4849299 1.4968027 1.4968027 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57861 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.237549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1648 5.9710 5.054414.0395 1.0256 1.0256 1.0238 0.6627 1.2551 0.7432 1.2702 1.2707 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1833 5.8326 -3.0862 0.0970 -0.7285 13.9986 -3.6507 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1462 0.1752 0.1384 0.2049 4.9574 0.4360 0.0409 0.2617 QXX QXY QYY QZZ UP TO R :VZZ001: -3.66897 0.00357 -3.72042 7.38939 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.237684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1648 5.9710 5.054514.0395 1.0256 1.0256 1.0238 0.6630 1.2544 0.7430 1.2722 1.2725 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1834 5.8326 -3.0863 0.0970 -0.7285 13.9986 -3.6508 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1462 0.1751 0.1384 0.2047 4.9575 0.4361 0.0409 0.2617 QXX QXY QYY QZZ UP TO R :VZZ002: -3.67956 -0.02582 -3.70997 7.38952 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511647 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3968 0.1508 0.0142 1.7736 1.7736 1.7279 0.0362 0.0307 0.0196 0.0347 0.0347 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9148 -1.8795 5.2221 -0.5658 0.0052 -0.7843 0.0010 -0.7982 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0322 0.3441 0.1747 0.3417 0.1456 0.3175 0.0131 0.3068 QXX QXY QYY QZZ UP TO R :VZZ003: 3.50823 -0.00048 3.50627 -7.01449 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.522078 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1625 0.0143 1.7719 1.7719 1.7255 0.0447 0.0337 0.0196 0.0347 0.0347 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9048 5.2287 -0.5915 0.0060 -0.7465 0.0012 -0.7758 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3104 0.1645 0.3038 0.1565 0.2916 0.0131 0.2904 QXX QXY QYY QZZ UP TO R :VZZ004: 3.61126 3.69715 3.61639 -7.22766 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.522112 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3932 0.1625 0.0143 1.7720 1.7720 1.7255 0.0447 0.0337 0.0196 0.0347 0.0347 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9049 5.2287 -0.5915 0.0060 -0.7464 0.0012 -0.7758 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3104 0.1645 0.3037 0.1565 0.2918 0.0131 0.2905 QXX QXY QYY QZZ UP TO R :VZZ005: 3.61165 -3.69775 3.61610 -7.22776 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.436746 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6438 3.7656 0.0205 0.0053 1.3347 1.3348 1.1475 0.0129 0.0009 0.0006 0.0070 0.0070 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6108 -0.7310 0.0124 -1.1125 0.0028 -1.6858 0.0006 -2.6865 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2256 3.7532 0.2750 0.0176 0.4178 0.0048 0.3801 QXX QXY QYY QZZ UP TO R :VZZ006: -6.18941 -0.00125 -6.19386 12.38327 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.388569 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6541 3.7177 0.0129 0.0030 1.2957 1.2958 1.1548 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6198 -0.6987 0.0230 -0.7593 0.0021 -1.4302 0.0005 -1.9490 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1883 3.6947 0.2611 0.0109 0.3848 0.0025 0.3961 QXX QXY QYY QZZ UP TO R :VZZ007: -4.35025 -0.06619 -4.35334 8.70359 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.388594 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6541 3.7177 0.0129 0.0030 1.2964 1.2965 1.1548 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6198 -0.6988 0.0230 -0.7593 0.0021 -1.4302 0.0005 -1.9490 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1883 3.6947 0.2610 0.0109 0.3849 0.0025 0.3962 QXX QXY QYY QZZ UP TO R :VZZ008: -4.35102 0.06515 -4.35300 8.70402 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.475046 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6503 3.7882 0.0279 0.0065 1.2511 1.2512 1.3541 0.0054 0.0107 0.0130 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6112 -0.7629 0.0254 -0.9546 0.0040 -1.6690 0.0010 -2.4072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0391 0.2709 3.7628 0.2817 0.0240 0.4400 0.0055 0.4007 QXX QXY QYY QZZ UP TO R :VZZ009: 3.38534 8.70662 3.38800 -6.77334 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.475038 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6502 3.7882 0.0279 0.0065 1.2512 1.2511 1.3541 0.0054 0.0107 0.0130 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6112 -0.7629 0.0254 -0.9546 0.0040 -1.6690 0.0010 -2.4072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0391 0.2710 3.7628 0.2818 0.0240 0.4400 0.0055 0.4007 QXX QXY QYY QZZ UP TO R :VZZ010: 3.39081 -8.70642 3.38416 -6.77496 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000039 :SUM : SUM OF EIGENVALUES = -721.348012828 :XSUM : SUM OF EIGENVALUES = -721.928900296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1931526572 Phidc= 93.9103571394 Eimp-TrlogGimp= -43.0301883129 Tr(Sigma*G)/2-Phidc= -50.7172044822 = 17.5335937466 sum_i Sigma_oo(i)*n(i)/2= 43.4734354395 *n/2= 44.1443981417 :EORB -29.8211688126 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 303.458462334 0.000000000 0.000000000 303.458462334 :1S 001: 1S -5586.624931960 Ry :2S 001: 2S -975.816211038 Ry :2PP001: 2P* -934.596742101 Ry :2P 001: 2P -814.952036968 Ry :3S 001: 3S -227.535336310 Ry :3PP001: 3P* -209.097682731 Ry :3P 001: 3P -182.898221356 Ry :3DD001: 3D* -152.170021759 Ry :3D 001: 3D -146.509296563 Ry :4S 001: 4S -47.830433415 Ry :4PP001: 4P* -40.054232499 Ry :4P 001: 4P -33.857689489 Ry :4DD001: 4D* -21.126122051 Ry :4D 001: 4D -19.975941899 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 303.490368445 0.000000000 0.000000000 -303.490368445 :1S 002: 1S -5586.624973475 Ry :2S 002: 2S -975.816251272 Ry :2PP002: 2P* -934.596782676 Ry :2P 002: 2P -814.952077328 Ry :3S 002: 3S -227.535374664 Ry :3PP002: 3P* -209.097721148 Ry :3P 002: 3P -182.898259774 Ry :3DD002: 3D* -152.170060278 Ry :3D 002: 3D -146.509335049 Ry :4S 002: 4S -47.830475303 Ry :4PP002: 4P* -40.054274470 Ry :4P 002: 4P -33.857732096 Ry :4DD002: 4D* -21.126164798 Ry :4D 002: 4D -19.975984829 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.033859974 0.000000000 0.000000000 0.033859974 :1S 003: 1S -1169.777631442 Ry :2S 003: 2S -157.388452255 Ry :2PP003: 2P* -143.126691206 Ry :2P 003: 2P -138.098685150 Ry :3S 003: 3S -23.387333309 Ry :3PP003: 3P* -18.208551219 Ry :3P 003: 3P -17.437786983 Ry :3DD003: 3D* -8.350946175 Ry :3D 003: 3D -8.216451552 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 130.444691132 0.000000000 0.000000000 130.444691132 :1S 004: 1S -1169.802784032 Ry :2S 004: 2S -157.413343401 Ry :2PP004: 2P* -143.151605828 Ry :2P 004: 2P -138.123594076 Ry :3S 004: 3S -23.412233551 Ry :3PP004: 3P* -18.233453704 Ry :3P 004: 3P -17.462691580 Ry :3DD004: 3D* -8.375837806 Ry :3D 004: 3D -8.241343979 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 130.461662499 0.000000000 0.000000000 -130.461662499 :1S 005: 1S -1169.802791967 Ry :2S 005: 2S -157.413350423 Ry :2PP005: 2P* -143.151612998 Ry :2P 005: 2P -138.123601221 Ry :3S 005: 3S -23.412239155 Ry :3PP005: 3P* -18.233459315 Ry :3P 005: 3P -17.462697151 Ry :3DD005: 3D* -8.375843391 Ry :3D 005: 3D -8.241349549 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.008796098 0.000000000 0.000000000 -0.008796098 :1S 006: 1S -36.578817061 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 298.449634252 0.000000000 0.000000000 -298.449634252 :1S 007: 1S -36.575721953 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 298.459586129 0.000000000 0.000000000 298.459586129 :1S 008: 1S -36.575738390 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.104966435 185.859370188 -185.817288809 26.070346922 :1S 009: 1S -36.594098892 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.105469417 185.855113510 185.822070155 26.071708836 :1S 010: 1S -36.594070949 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998640 :CINT Core integral, Spin Up atom 2 45.99998640 :CINT Core integral, Spin Up atom 3 27.99981616 :CINT Core integral, Spin Up atom 4 27.99981602 :CINT Core integral, Spin Up atom 5 27.99981602 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7693.744248 0.000000 5496469.769783 5504163.514032 :RTO002: 2 7693.772726 0.000000 5496469.767765 5504163.540492 :RTO003: 3 163.743793 0.000000 72195.835203 72359.578995 :RTO004: 4 163.948504 0.000000 72195.838696 72359.787200 :RTO005: 5 163.948652 0.000000 72195.838781 72359.787432 :RTO006: 6 14.948136 0.000000 304.076769 319.024905 :RTO007: 7 15.126285 0.000000 304.083503 319.209788 :RTO008: 8 15.126415 0.000000 304.083506 319.209921 :RTO009: 9 14.992648 0.000000 304.062850 319.055498 :RTO010: 10 14.992568 0.000000 304.062846 319.055414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4185277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2375352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2376703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5114635 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5218944 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5219283 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4367456 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3885693 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3885937 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4750459 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4750377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99680 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4456073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2253767 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2253348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5105150 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5213457 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5213385 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4411022 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3862289 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3862254 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802774 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0121531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0123063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008369 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005070 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0005380 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0067391 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0026630 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0026985 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0096259 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0096526 :DIS : CHARGE DISTANCE ( 0.0123063 for atom 2 spin 1) 0.0064166 :BIG check (qbig,qrms,qtot) 0.410D-02 0.552D-02 0.642D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35197 DISTAN 1.550E-01 % :CHARG: CLM CHARGE /ATOM 82.13279 DISTAN 1.277E-02 % Step History 1 3.5000E-02 9.3566E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.4105E-01 1.0000E+00 1.0000E+00 3 9.8497E-02 1.0000E+00 7.8577E-01 1.0000E+00 :INFO : Number of Memory Steps 3 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.332425E+00 0.000000E+00 4.158825E-01 2.991518E+00 4.323172E+00 0.000000E+00 2 2.316706E-03 0.000000E+00 4.400644E-01 7.979921E-03 1.105692E-02 0.000000E+00 3 2.941843E-14 0.000000E+00 4.787953E-01 5.016397E-04 5.128795E-04 0.000000E+00 :INFO : / 0.188D+01 0.225D+01 :INFO : Ratio Explained 5.046E-04 Expected diagonalization 4.9364E-04 2.5000E-04 :INFO : Singular value 4.323E+00 Weight 1.000E+00 Projections 7.501E-01 3.673E-02 :INFO : Singular value 1.107E-02 Weight 9.995E-01 Projections 4.956E-01 1.492E+00 :INFO : Singular value 5.122E-04 Weight 8.076E-01 Projections -1.286E+00 -4.837E-01 :INFOA : Angle/Mag Pratt to MSEC Cauchy 37.16 1.097E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 37.75 1.032E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.132D+00 0.200D+00 0.405D+00 0.132D+00 :DIRM : MEMORY 3/8 RESCALE 8.59 RED 0.596 PRED 0.786 NEXT 0.371 COND 6.32E-01 :INFOA : Angle MSEC to MSR1 Full 0.38 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.487E-02 |PRATT|= 9.793E-02 ANGLE= 15.4 DEGREES :DIRQ : |MSR1|= 6.369E-02 |PRATT|= 1.049E-01 ANGLE= 19.3 DEGREES :DIR : |MSR1|= 9.091E-02 |PRATT|= 1.435E-01 ANGLE= 17.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.132 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4141845 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2283351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2283230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5112926 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215283 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215489 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4406548 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3871380 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3871526 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801174 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.35325959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 122.928 0.000 0.000 -122.928 partial forces :FOR002: 2.ATOM 122.955 0.000 0.000 122.955 partial forces :FOR003: 3.ATOM 0.012 0.000 0.000 -0.012 partial forces :FOR004: 4.ATOM 0.444 0.000 0.000 -0.444 partial forces :FOR005: 5.ATOM 0.452 0.000 0.000 0.452 partial forces :FOR006: 6.ATOM 0.032 0.000 0.000 0.032 partial forces :FOR007: 7.ATOM 89.899 0.000 0.000 89.899 partial forces :FOR008: 8.ATOM 89.933 0.000 0.000 -89.933 partial forces :FOR009: 9.ATOM 80.521 -55.744 55.777 -16.282 partial forces :FOR010: 10.ATOM 80.522 -55.788 -55.734 -16.285 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -122.928 partial forces :FCA002: 2.ATOM 0.000 0.000 122.955 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.012 partial forces :FCA004: 4.ATOM 0.000 0.000 -0.444 partial forces :FCA005: 5.ATOM 0.000 0.000 0.452 partial forces :FCA006: 6.ATOM 0.000 0.000 0.032 partial forces :FCA007: 7.ATOM 0.000 0.000 89.899 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.933 partial forces :FCA009: 9.ATOM -55.744 55.777 -16.282 partial forces :FCA010: 10.ATOM -55.788 -55.734 -16.285 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -122.928256423 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 122.955170392 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.011942707 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 -0.444288588 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 0.451660890 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 0.031570763 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.899308713 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.932601489 partial forces :FGL009: 9.ATOM -55.744218405 55.777389760 -16.282376801 partial forces :FGL010: 10.ATOM -55.788152506 -55.734261371 -16.285032753 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73189E-01 :EFG001: EFG = 7.50824 *10**21 V / m**2 V20 TOT/SRF= 6.50233 -0.01141 V22 TOT/SRF= 0.02487 0.00011 V22M TOT/SRF= 0.00187 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.72926 0.00187 0.00000 -3.72919 0.00000 0.00000 0.00187 -3.77899 0.00000 0.00000 -3.77906 0.00000 0.00000 0.00000 7.50824 0.00000 0.00000 7.50824 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0376 0.0000 0.0376 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.2 :ETA001: ASYMM. ETA = 0.00664 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73197E-01 :EFG002: EFG = 7.50874 *10**21 V / m**2 V20 TOT/SRF= 6.50276 -0.01141 V22 TOT/SRF= 0.01550 0.00006 V22M TOT/SRF= -0.02113 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.73888 -0.02113 0.00000 -3.72817 0.00000 0.00000 -0.02113 -3.76987 0.00000 0.00000 -3.78057 0.00000 0.00000 0.00000 7.50874 0.00000 0.00000 7.50874 MAIN DIRECTIONS OF THE EFG 1.0000 0.5067 0.0000 -0.5067 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.9 :ETA002: ASYMM. ETA = 0.00698 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28536E+00 :EFG003: EFG = -7.10827 *10**21 V / m**2 V20 TOT/SRF= -6.15594 -0.04599 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00036 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.55514 -0.00036 0.00000 3.55520 0.00000 0.00000 -0.00036 3.55313 0.00000 0.00000 3.55307 0.00000 0.00000 0.00000 -7.10827 0.00000 0.00000 -7.10827 MAIN DIRECTIONS OF THE EFG 1.0000 0.1742 0.0000 -0.1742 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 9.9 :ETA003: ASYMM. ETA = 0.00030 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25941E+00 :EFG004: EFG = 7.30496 *10**21 V / m**2 V20 TOT/SRF= -6.28706 -0.04415 V22 TOT/SRF= -0.00192 -0.00000 V22M TOT/SRF= 3.67512 0.03111 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.62792 3.67512 0.00000 -0.04528 0.00000 0.00000 3.67512 3.63176 0.00000 0.00000 7.30496 0.00000 0.00000 0.00000 -7.25968 0.00000 0.00000 -7.25968 MAIN DIRECTIONS OF THE EFG 1.0000 0.9995 0.0000 -0.9995 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.98760 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25942E+00 :EFG005: EFG = 7.30537 *10**21 V / m**2 V20 TOT/SRF= -6.28699 -0.04415 V22 TOT/SRF= -0.00186 -0.00000 V22M TOT/SRF= -3.67558 -0.03112 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.62794 -3.67558 0.00000 -0.04578 0.00000 0.00000 -3.67558 3.63166 0.00000 0.00000 7.30537 0.00000 0.00000 0.00000 -7.25960 0.00000 0.00000 -7.25960 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9995 0.0000 0.9995 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.98747 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63188E+00 :EFG006: EFG = 13.40169 *10**21 V / m**2 V20 TOT/SRF= 11.60620 0.94644 V22 TOT/SRF= 0.00208 0.00004 V22M TOT/SRF= -0.00106 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.69877 -0.00106 0.00000 -6.69851 0.00000 0.00000 -0.00106 -6.70292 0.00000 0.00000 -6.70318 0.00000 0.00000 0.00000 13.40169 0.00000 0.00000 13.40169 MAIN DIRECTIONS OF THE EFG 1.0000 0.2415 0.0000 -0.2415 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.6 :ETA006: ASYMM. ETA = 0.00035 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67859E+00 :EFG007: EFG = 9.37292 *10**21 V / m**2 V20 TOT/SRF= 8.11718 0.58837 V22 TOT/SRF= 0.00172 0.00003 V22M TOT/SRF= -0.06667 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.68474 -0.06667 0.00000 -4.61976 0.00000 0.00000 -0.06667 -4.68818 0.00000 0.00000 -4.75315 0.00000 0.00000 0.00000 9.37292 0.00000 0.00000 9.37292 MAIN DIRECTIONS OF THE EFG 1.0000 0.9745 0.0000 -0.9745 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01423 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67859E+00 :EFG008: EFG = 9.37282 *10**21 V / m**2 V20 TOT/SRF= 8.11710 0.58837 V22 TOT/SRF= 0.00123 0.00001 V22M TOT/SRF= 0.06579 0.00105 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.68518 0.06579 0.00000 -4.62061 0.00000 0.00000 0.06579 -4.68764 0.00000 0.00000 -4.75221 0.00000 0.00000 0.00000 9.37282 0.00000 0.00000 9.37282 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9815 0.0000 0.9815 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58575E+00 :EFG009: EFG = 13.10025 *10**21 V / m**2 V20 TOT/SRF= -6.18657 -0.44318 V22 TOT/SRF= -0.00072 -0.00003 V22M TOT/SRF= 9.52844 0.81569 V21 TOT/SRF= 0.27918 -0.02012 V21M TOT/SRF= -0.27897 0.02013 3.57110 9.52844 0.27918 13.10025 0.00000 0.00000 9.52844 3.57254 -0.27897 0.00000 -5.83737 0.00000 0.27918 -0.27897 -7.14364 0.00000 0.00000 -7.26288 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.2137 1.0000 -0.9999 0.2136 0.0000 0.4273 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.6 :ETA009: ASYMM. ETA = 0.10882 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58577E+00 :EFG010: EFG = 13.10092 *10**21 V / m**2 V20 TOT/SRF= -6.18792 -0.44320 V22 TOT/SRF= 0.00269 0.00001 V22M TOT/SRF= -9.52832 -0.81567 V21 TOT/SRF= 0.27920 -0.02011 V21M TOT/SRF= 0.27899 -0.02013 3.57529 -9.52832 0.27920 13.10092 0.00000 0.00000 -9.52832 3.56990 0.27899 0.00000 -5.83667 0.00000 0.27920 0.27899 -7.14519 0.00000 0.00000 -7.26425 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.2133 -0.9997 1.0000 -0.2133 0.0000 0.4265 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.6 :ETA010: ASYMM. ETA = 0.10897 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 352.396469173 0.000000000 0.000000000 -352.396469173 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 352.281948293 0.000000000 0.000000000 352.281948293 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.037775827 0.000000000 0.000000000 -0.037775827 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.774255862 0.000000000 0.000000000 -110.774255862 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.816232303 0.000000000 0.000000000 110.816232303 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.002222607 0.000000000 0.000000000 -0.002222607 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.442983075 0.000000000 0.000000000 389.442983075 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.424440747 0.000000000 0.000000000 -389.424440747 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 345.594120468 -243.043131484 242.956770967 -36.569656568 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 345.608070713 -243.015543687 -243.004866580 -36.565268859 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1338485E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1338485E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1338439E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1338439E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3004811E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3004811E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5176436E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5176436E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5176530E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5176530E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1045533E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1045533E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5427567E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5427567E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5427985E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5427985E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1404069E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1404069E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1408033E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1408033E-02 :DEN : DENSITY INTEGRAL = -143849.66064287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64347 -0.64347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50494 -0.64347 -0.86147 v5,v5c,v5x -1.50494 -0.64347 -0.86147 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62585 v5,v5c,v5x -0.08820 0.53766 -0.62585 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3042 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1596 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.538 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3042 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 148 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1596 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 149 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.538 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9387 E(BOTTOM)= -2.391 E(TOP)= -1.486 3 4 178 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 180 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 178 LOCAL ORBITAL :E1_0004: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 176 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 167 LOCAL ORBITAL :E1_0005: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 169 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6551 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 208 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6278 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 212 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6278 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 211 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6865 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6864 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2679675 -6.2679671 -6.2679426 -6.2679387 -6.2678151 :EIG00006: -6.2678151 -6.2677852 -6.2677851 -3.6562886 -3.6562674 :EIG00011: -3.6562448 -3.6562313 -3.6562094 -3.6562057 -3.6562029 :EIG00016: -3.6561828 -3.6549371 -3.6549301 -3.6549257 -3.6549222 :EIG00021: -3.6549162 -3.6549035 -3.6549000 -3.6548932 -3.6548916 :EIG00026: -3.6548836 -3.6548662 -3.6548606 -3.6548596 -3.6548550 :EIG00031: -3.6548458 -3.6548436 -3.6484305 -3.6484005 -3.6483582 :EIG00036: -3.6483520 -3.6483511 -3.6483386 -3.6483106 -3.6482983 :EIG00041: -3.6468906 -3.6468786 -3.6468744 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0.3144361 0.3144361 0.3170092 0.3170092 0.3283965 0.3283965 0.3318723 0.3318723 0.3319445 0.3319445 0.3619374 0.3619374 0.3624168 0.3624168 0.3662136 0.3662136 0.3667020 0.3667020 0.3681051 0.3681051 0.3682758 0.3682758 0.3713556 0.3713556 0.3726182 0.3726182 0.3756519 0.3756519 0.3758874 0.3758874 0.3772211 0.3772211 0.3780961 0.3780961 0.3812069 0.3812069 0.3828750 0.3828750 0.3888727 0.3888727 0.3915454 0.3915454 0.3916431 0.3916431 0.3966156 0.3966156 0.3978940 0.3978940 0.4035990 0.4035990 0.4037672 0.4037673 0.4080154 0.4080154 0.4132505 0.4132505 0.4151005 0.4151005 0.4158613 0.4158613 0.4191796 0.4191796 0.4195019 0.4195019 0.4236338 0.4236338 0.4251419 0.4251419 0.4251770 0.4251770 0.4285328 0.4285329 0.4300645 0.4300645 0.4309858 0.4309858 0.4341589 0.4341589 0.4350849 0.4350849 0.4362428 0.4362428 0.4399863 0.4399863 0.4458865 0.4458865 0.4782464 0.4782464 0.4878728 0.4878728 0.4989144 0.4989144 0.5079511 0.5079511 0.5299910 0.5299910 0.5306705 0.5306706 0.5326876 0.5326876 0.5380498 0.5380498 0.5386110 0.5386110 0.5416212 0.5416212 0.5607874 0.5607874 0.5689747 0.5689747 0.5829571 0.5829571 0.5839716 0.5839716 0.6018749 0.6018749 0.6022629 0.6022629 0.6138827 0.6138827 0.6149188 0.6149188 0.6329895 0.6329895 0.6333983 0.6333983 0.6782093 0.6782093 0.6852282 0.6852282 0.6896067 0.6896067 0.6896704 0.6896704 0.6952866 0.6952866 0.6952947 0.6952947 0.7570054 0.7570054 0.7570980 0.7570981 0.7652285 0.7652285 0.7688063 0.7688063 0.8036998 0.8036998 0.8109778 0.8109778 0.8140959 0.8140959 0.8166336 0.8166336 0.8921656 0.8921656 0.8926387 0.8926387 0.9031411 0.9031411 0.9033815 0.9033815 0.9042801 0.9042801 0.9068760 0.9068760 0.9101821 0.9101821 0.9103033 0.9103033 0.9288609 0.9288609 0.9381967 0.9381967 0.9427141 0.9427141 0.9631847 0.9631847 0.9658576 0.9658576 0.9866367 0.9866367 0.9885191 0.9885191 0.9888875 0.9888875 0.9900196 0.9900196 0.9905085 0.9905085 0.9951353 0.9951353 0.9954898 0.9954898 1.0199645 1.0199645 1.0238211 1.0238211 1.0240912 1.0240912 1.0280407 1.0280407 1.0367754 1.0367754 1.0385656 1.0385656 1.0437967 1.0437967 1.0493045 1.0493045 1.0498128 1.0498128 1.0573183 1.0573183 1.0604478 1.0604478 1.0637030 1.0637030 1.0655617 1.0655617 1.0656442 1.0656442 1.0693027 1.0693027 1.0792256 1.0792256 1.0818140 1.0818140 1.1061213 1.1061213 1.1133509 1.1133509 1.1182342 1.1182342 1.1183719 1.1183719 1.1297247 1.1297247 1.1392361 1.1392361 1.1426279 1.1426279 1.1482931 1.1482931 1.1503561 1.1503561 1.1522384 1.1522384 1.1595123 1.1595123 1.1651726 1.1651726 1.1764943 1.1764943 1.1796892 1.1796892 1.1955833 1.1955833 1.1963452 1.1963452 1.1981332 1.1981332 1.1993057 1.1993057 1.2045470 1.2045470 1.2050092 1.2050092 1.2077776 1.2077776 1.2103638 1.2103638 1.2119180 1.2119180 1.2146722 1.2146722 1.2154457 1.2154457 1.2156202 1.2156202 1.2212304 1.2212304 1.2371615 1.2371615 1.2382636 1.2382636 1.2433308 1.2433308 1.2561386 1.2561386 1.2773388 1.2773388 1.2878857 1.2878857 1.2885944 1.2885944 1.2978150 1.2978150 1.3049493 1.3049493 1.3146740 1.3146740 1.3246980 1.3246980 1.3376526 1.3376526 1.3453566 1.3453566 1.3555215 1.3555215 1.3708130 1.3708130 1.3711113 1.3711113 1.3728787 1.3728787 1.3976552 1.3976552 1.4004676 1.4004676 1.4092344 1.4092344 1.4241257 1.4241257 1.4249664 1.4249664 1.4330095 1.4330095 1.4331936 1.4331936 1.4418730 1.4418730 1.4484026 1.4484026 1.4671131 1.4671131 1.4689798 1.4689799 1.4850580 1.4850580 1.4969681 1.4969681 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1647 5.9708 5.050314.0395 1.0255 1.0255 1.0238 0.6617 1.2555 0.7418 1.2693 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1820 5.8324 -3.0852 0.0969 -0.7292 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1461 0.1690 0.1384 0.2062 4.9534 0.4365 0.0409 0.2595 QXX QXY QYY QZZ UP TO R :VZZ001: -3.70302 0.00150 -3.75007 7.45309 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1647 5.9708 5.050214.0395 1.0255 1.0255 1.0238 0.6619 1.2548 0.7416 1.2712 1.2715 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1820 5.8324 -3.0852 0.0969 -0.7292 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1461 0.1691 0.1384 0.2064 4.9533 0.4364 0.0409 0.2595 QXX QXY QYY QZZ UP TO R :VZZ002: -3.71158 -0.02038 -3.74112 7.45270 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3965 0.1504 0.0142 1.7733 1.7733 1.7279 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8793 5.2215 -0.5657 0.0052 -0.7856 0.0010 -0.7995 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3452 0.1750 0.3413 0.1452 0.3169 0.0131 0.3047 QXX QXY QYY QZZ UP TO R :VZZ003: 3.50527 -0.00051 3.50328 -7.00855 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521726 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1623 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9040 5.2284 -0.5907 0.0060 -0.7467 0.0012 -0.7759 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3116 0.1647 0.3039 0.1563 0.2913 0.0131 0.2903 QXX QXY QYY QZZ UP TO R :VZZ004: 3.59924 3.69837 3.60386 -7.20310 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521837 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3932 0.1623 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9040 5.2285 -0.5906 0.0060 -0.7467 0.0012 -0.7759 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3117 0.1647 0.3039 0.1563 0.2914 0.0131 0.2904 QXX QXY QYY QZZ UP TO R :VZZ005: 3.59886 -3.69895 3.60400 -7.20286 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440752 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7693 0.0205 0.0053 1.3355 1.3356 1.1499 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7324 0.0124 -1.1115 0.0028 -1.6848 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2241 3.7568 0.2758 0.0177 0.4165 0.0048 0.3826 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15353 -0.00112 -6.15786 12.31139 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.385044 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7144 0.0129 0.0030 1.2946 1.2947 1.1534 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6195 -0.6971 0.0230 -0.7584 0.0021 -1.4289 0.0005 -1.9482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0344 0.1937 3.6914 0.2614 0.0108 0.3849 0.0025 0.3962 QXX QXY QYY QZZ UP TO R :VZZ007: -4.35161 -0.06657 -4.35502 8.70663 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.384990 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7144 0.0129 0.0030 1.2953 1.2953 1.1534 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6195 -0.6971 0.0230 -0.7584 0.0021 -1.4289 0.0005 -1.9482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0344 0.1936 3.6914 0.2614 0.0108 0.3848 0.0025 0.3961 QXX QXY QYY QZZ UP TO R :VZZ008: -4.35216 0.06561 -4.35416 8.70632 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.478752 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6504 3.7917 0.0280 0.0065 1.2526 1.2528 1.3550 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6114 -0.7643 0.0255 -0.9537 0.0040 -1.6675 0.0010 -2.4079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2643 3.7662 0.2806 0.0240 0.4407 0.0055 0.4005 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36979 8.70577 3.37173 -6.74153 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.478746 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6504 3.7917 0.0280 0.0065 1.2527 1.2526 1.3550 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6114 -0.7643 0.0255 -0.9537 0.0040 -1.6675 0.0010 -2.4079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2644 3.7662 0.2806 0.0240 0.4407 0.0055 0.4004 QXX QXY QYY QZZ UP TO R :VZZ010: 3.37422 -8.70558 3.36866 -6.74288 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000030 :SUM : SUM OF EIGENVALUES = -721.014359835 :XSUM : SUM OF EIGENVALUES = -721.590426059 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1624286042 Phidc= 93.8865559951 Eimp-TrlogGimp= -43.021911603 Tr(Sigma*G)/2-Phidc= -50.7241273909 = 17.5278371916 sum_i Sigma_oo(i)*n(i)/2= 43.4450346466 *n/2= 44.1187203206 :EORB -29.8252394082 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 262.780880133 0.000000000 0.000000000 262.780880133 :1S 001: 1S -5586.621040970 Ry :2S 001: 2S -975.812422808 Ry :2PP001: 2P* -934.592914469 Ry :2P 001: 2P -814.948232558 Ry :3S 001: 3S -227.531923018 Ry :3PP001: 3P* -209.094241863 Ry :3P 001: 3P -182.894821474 Ry :3DD001: 3D* -152.166548121 Ry :3D 001: 3D -146.505836864 Ry :4S 001: 4S -47.827577309 Ry :4PP001: 4P* -40.051383161 Ry :4P 001: 4P -33.854915203 Ry :4DD001: 4D* -21.123372827 Ry :4D 001: 4D -19.973218406 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 262.700893359 0.000000000 0.000000000 -262.700893359 :1S 002: 1S -5586.620960953 Ry :2S 002: 2S -975.812342547 Ry :2PP002: 2P* -934.592834252 Ry :2P 002: 2P -814.948152323 Ry :3S 002: 3S -227.531846847 Ry :3PP002: 3P* -209.094165132 Ry :3P 002: 3P -182.894745897 Ry :3DD002: 3D* -152.166470857 Ry :3D 002: 3D -146.505759877 Ry :4S 002: 4S -47.827528277 Ry :4PP002: 4P* -40.051334566 Ry :4P 002: 4P -33.854870682 Ry :4DD002: 4D* -21.123329350 Ry :4D 002: 4D -19.973176194 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.026593337 0.000000000 0.000000000 0.026593337 :1S 003: 1S -1169.777380620 Ry :2S 003: 2S -157.388183049 Ry :2PP003: 2P* -143.126428729 Ry :2P 003: 2P -138.098421624 Ry :3S 003: 3S -23.386967199 Ry :3PP003: 3P* -18.208187446 Ry :3P 003: 3P -17.437421762 Ry :3DD003: 3D* -8.350590334 Ry :3D 003: 3D -8.216095250 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 115.648282104 0.000000000 0.000000000 115.648282104 :1S 004: 1S -1169.801752908 Ry :2S 004: 2S -157.412339113 Ry :2PP004: 2P* -143.150598421 Ry :2P 004: 2P -138.122587237 Ry :3S 004: 3S -23.411246434 Ry :3PP004: 3P* -18.232467015 Ry :3P 004: 3P -17.461705726 Ry :3DD004: 3D* -8.374854241 Ry :3D 004: 3D -8.240360734 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 115.676793761 0.000000000 0.000000000 -115.676793761 :1S 005: 1S -1169.801715381 Ry :2S 005: 2S -157.412303931 Ry :2PP005: 2P* -143.150562841 Ry :2P 005: 2P -138.122551725 Ry :3S 005: 3S -23.411215333 Ry :3PP005: 3P* -18.232435889 Ry :3P 005: 3P -17.461674713 Ry :3DD005: 3D* -8.374823153 Ry :3D 005: 3D -8.240329687 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.002755695 0.000000000 0.000000000 -0.002755695 :1S 006: 1S -36.581437623 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.316253098 0.000000000 0.000000000 -299.316253098 :1S 007: 1S -36.573298992 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.312801682 0.000000000 0.000000000 299.312801682 :1S 008: 1S -36.573273184 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.434290676 186.200999211 -186.132483153 24.685637391 :1S 009: 1S -36.597043410 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.437062639 186.173235203 186.164226758 24.685365432 :1S 010: 1S -36.597021515 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981613 :CINT Core integral, Spin Up atom 4 27.99981600 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.418137 0.000000 5496469.038565 5504161.456702 :RTO002: 2 7692.423602 0.000000 5496469.011073 5504161.434675 :RTO003: 3 163.729626 0.000000 72195.838347 72359.567974 :RTO004: 4 163.941907 0.000000 72195.836832 72359.778739 :RTO005: 5 163.941663 0.000000 72195.836599 72359.778263 :RTO006: 6 14.953436 0.000000 304.078581 319.032018 :RTO007: 7 15.122117 0.000000 304.082925 319.205042 :RTO008: 8 15.121970 0.000000 304.082904 319.204874 :RTO009: 9 14.996173 0.000000 304.065840 319.062013 :RTO010: 10 14.996096 0.000000 304.065845 319.061941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4136756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2331493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2330729 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107013 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215419 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216534 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4407517 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3850437 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3849901 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4787519 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4787455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99727 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4141845 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2283351 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2283230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5112926 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215283 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215489 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4406548 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3871380 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3871526 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801174 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048041 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0049522 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007731 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001509 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001530 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0004246 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0029586 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0030491 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0029588 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0029686 :DIS : CHARGE DISTANCE ( 0.0049522 for atom 2 spin 1) 0.0024267 :BIG check (qbig,qrms,qtot) 0.165D-02 0.206D-02 0.243D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35257 DISTAN 5.466E-02 % :CHARG: CLM CHARGE /ATOM 82.13298 DISTAN 4.041E-03 % Step History 1 3.5000E-02 9.3566E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.4105E-01 1.0000E+00 1.0000E+00 3 9.8497E-02 5.9615E-01 7.8577E-01 1.0000E+00 4 1.3236E-01 1.0000E+00 3.7080E-01 1.0000E+00 :INFO : Number of Memory Steps 4 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.763108E+00 0.000000E+00 6.471037E-01 3.490892E+00 6.238896E+00 0.000000E+00 2 1.217107E-01 0.000000E+00 6.848120E-01 5.078333E-01 6.446710E-01 0.000000E+00 3 6.927980E-05 0.000000E+00 7.608748E-01 1.063563E-03 1.097987E-03 0.000000E+00 4 1.890334E-14 0.000000E+00 7.920979E-01 2.110250E-04 2.235078E-04 0.000000E+00 :INFO : / 0.129D+01 0.126D+01 :INFO : Ratio Explained 2.512E-04 Expected diagonalization 1.8670E-04 3.7220E-04 :INFO : Singular value 6.239E+00 Weight 1.000E+00 Projections 4.200E-01 1.364E-02 :INFO : Singular value 6.447E-01 Weight 1.000E+00 Projections -2.701E-01 -3.693E-02 :INFO : Singular value 1.098E-03 Weight 8.969E-01 Projections -1.909E-01 5.003E-01 :INFO : Singular value 2.235E-04 Weight 2.650E-01 Projections 3.741E-02 -1.880E-01 :INFOA : Angle/Mag Pratt to MSEC Cauchy 46.84 2.501E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 46.80 3.927E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.200D+00 0.200D+00 0.247D+00 0.200D+00 :DIRM : MEMORY 4/8 RESCALE 8.52 RED 0.334 PRED 0.371 NEXT 0.608 COND 1.34E+00 :INFOA : Angle MSEC to MSR1 Full 0.98 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.592E-02 |PRATT|= 3.426E-02 ANGLE= 35.1 DEGREES :DIRQ : |MSR1|= 1.569E-02 |PRATT|= 3.319E-02 ANGLE= 29.0 DEGREES :DIR : |MSR1|= 2.235E-02 |PRATT|= 4.770E-02 ANGLE= 32.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.72E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4086660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2290749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2290397 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5113402 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215777 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216277 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4410029 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868459 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868546 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801186 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.35584835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 89.616 0.000 0.000 -89.616 partial forces :FOR002: 2.ATOM 89.581 0.000 0.000 89.581 partial forces :FOR003: 3.ATOM 0.011 0.000 0.000 -0.011 partial forces :FOR004: 4.ATOM 4.874 0.000 0.000 4.874 partial forces :FOR005: 5.ATOM 4.861 0.000 0.000 -4.861 partial forces :FOR006: 6.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR007: 7.ATOM 90.127 0.000 0.000 90.127 partial forces :FOR008: 8.ATOM 90.112 0.000 0.000 -90.112 partial forces :FOR009: 9.ATOM 81.248 -56.842 56.824 -11.884 partial forces :FOR010: 10.ATOM 81.259 -56.842 -56.841 -11.880 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -89.616 partial forces :FCA002: 2.ATOM 0.000 0.000 89.581 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.011 partial forces :FCA004: 4.ATOM 0.000 0.000 4.874 partial forces :FCA005: 5.ATOM 0.000 0.000 -4.861 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.005 partial forces :FCA007: 7.ATOM 0.000 0.000 90.127 partial forces :FCA008: 8.ATOM 0.000 0.000 -90.112 partial forces :FCA009: 9.ATOM -56.842 56.824 -11.884 partial forces :FCA010: 10.ATOM -56.842 -56.841 -11.880 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -89.615589040 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 89.581054934 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.011182490 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 4.874026242 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -4.860561458 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.004978302 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.126729977 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -90.111639065 partial forces :FGL009: 9.ATOM -56.842132273 56.824287814 -11.884019177 partial forces :FGL010: 10.ATOM -56.842308484 -56.840639822 -11.879903427 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73281E-01 :EFG001: EFG = 7.36828 *10**21 V / m**2 V20 TOT/SRF= 6.38112 -0.01207 V22 TOT/SRF= 0.02538 0.00011 V22M TOT/SRF= 0.00255 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.65876 0.00255 0.00000 -3.65863 0.00000 0.00000 0.00255 -3.70952 0.00000 0.00000 -3.70965 0.00000 0.00000 0.00000 7.36828 0.00000 0.00000 7.36828 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0501 0.0000 0.0501 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.9 :ETA001: ASYMM. ETA = 0.00692 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73305E-01 :EFG002: EFG = 7.36875 *10**21 V / m**2 V20 TOT/SRF= 6.38152 -0.01207 V22 TOT/SRF= 0.01552 0.00006 V22M TOT/SRF= -0.02304 -0.00007 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.66885 -0.02304 0.00000 -3.65659 0.00000 0.00000 -0.02304 -3.69990 0.00000 0.00000 -3.71215 0.00000 0.00000 0.00000 7.36875 0.00000 0.00000 7.36875 MAIN DIRECTIONS OF THE EFG 1.0000 0.5321 0.0000 -0.5321 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 28.0 :ETA002: ASYMM. ETA = 0.00754 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28581E+00 :EFG003: EFG = -7.07805 *10**21 V / m**2 V20 TOT/SRF= -6.12977 -0.04572 V22 TOT/SRF= 0.00099 0.00001 V22M TOT/SRF= -0.00042 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.54002 -0.00042 0.00000 3.54010 0.00000 0.00000 -0.00042 3.53803 0.00000 0.00000 3.53794 0.00000 0.00000 0.00000 -7.07805 0.00000 0.00000 -7.07805 MAIN DIRECTIONS OF THE EFG 1.0000 0.2041 0.0000 -0.2041 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.5 :ETA003: ASYMM. ETA = 0.00031 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25926E+00 :EFG004: EFG = 7.32634 *10**21 V / m**2 V20 TOT/SRF= -6.27793 -0.04414 V22 TOT/SRF= -0.00218 -0.00001 V22M TOT/SRF= 3.70178 0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.62238 3.70178 0.00000 -0.07722 0.00000 0.00000 3.70178 3.62674 0.00000 0.00000 7.32634 0.00000 0.00000 0.00000 -7.24913 0.00000 0.00000 -7.24913 MAIN DIRECTIONS OF THE EFG 1.0000 0.9994 0.0000 -0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97892 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25928E+00 :EFG005: EFG = 7.32680 *10**21 V / m**2 V20 TOT/SRF= -6.27782 -0.04414 V22 TOT/SRF= -0.00217 0.00000 V22M TOT/SRF= -3.70230 -0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.62233 -3.70230 0.00000 -0.07780 0.00000 0.00000 -3.70230 3.62667 0.00000 0.00000 7.32680 0.00000 0.00000 0.00000 -7.24900 0.00000 0.00000 -7.24900 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9994 0.0000 0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97876 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63241E+00 :EFG006: EFG = 13.45875 *10**21 V / m**2 V20 TOT/SRF= 11.65562 0.94750 V22 TOT/SRF= 0.00218 0.00004 V22M TOT/SRF= -0.00116 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.72720 -0.00116 0.00000 -6.72691 0.00000 0.00000 -0.00116 -6.73155 0.00000 0.00000 -6.73184 0.00000 0.00000 0.00000 13.45875 0.00000 0.00000 13.45875 MAIN DIRECTIONS OF THE EFG 1.0000 0.2490 0.0000 -0.2490 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 14.0 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67826E+00 :EFG007: EFG = 9.39465 *10**21 V / m**2 V20 TOT/SRF= 8.13601 0.58863 V22 TOT/SRF= 0.00171 0.00004 V22M TOT/SRF= -0.06667 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69561 -0.06667 0.00000 -4.63063 0.00000 0.00000 -0.06667 -4.69904 0.00000 0.00000 -4.76402 0.00000 0.00000 0.00000 9.39465 0.00000 0.00000 9.39465 MAIN DIRECTIONS OF THE EFG 1.0000 0.9747 0.0000 -0.9747 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01420 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67825E+00 :EFG008: EFG = 9.39449 *10**21 V / m**2 V20 TOT/SRF= 8.13586 0.58865 V22 TOT/SRF= 0.00113 0.00000 V22M TOT/SRF= 0.06571 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69611 0.06571 0.00000 -4.63152 0.00000 0.00000 0.06571 -4.69837 0.00000 0.00000 -4.76296 0.00000 0.00000 0.00000 9.39449 0.00000 0.00000 9.39449 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9829 0.0000 0.9829 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01399 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58577E+00 :EFG009: EFG = 13.18165 *10**21 V / m**2 V20 TOT/SRF= -6.27290 -0.44464 V22 TOT/SRF= -0.00090 -0.00004 V22M TOT/SRF= 9.55999 0.81661 V21 TOT/SRF= 0.27983 -0.02010 V21M TOT/SRF= -0.27965 0.02011 3.62076 9.55999 0.27983 13.18165 0.00000 0.00000 9.55999 3.62256 -0.27965 0.00000 -5.82776 0.00000 0.27983 -0.27965 -7.24332 0.00000 0.00000 -7.35388 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1976 1.0000 -0.9999 0.1976 0.0000 0.3952 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.6 :ETA009: ASYMM. ETA = 0.11578 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58579E+00 :EFG010: EFG = 13.18231 *10**21 V / m**2 V20 TOT/SRF= -6.27430 -0.44466 V22 TOT/SRF= 0.00283 0.00002 V22M TOT/SRF= -9.55984 -0.81659 V21 TOT/SRF= 0.27986 -0.02009 V21M TOT/SRF= 0.27969 -0.02011 3.62530 -9.55984 0.27986 13.18231 0.00000 0.00000 -9.55984 3.61963 0.27969 0.00000 -5.82697 0.00000 0.27986 0.27969 -7.24493 0.00000 0.00000 -7.35534 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1973 -0.9997 1.0000 -0.1973 0.0000 0.3946 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11594 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 373.081131192 0.000000000 0.000000000 -373.081131192 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 373.050117868 0.000000000 0.000000000 373.050117868 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.016226927 0.000000000 0.000000000 -0.016226927 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 111.154419168 0.000000000 0.000000000 -111.154419168 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 111.143460865 0.000000000 0.000000000 111.143460865 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.016507808 0.000000000 0.000000000 0.016507808 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.305056930 0.000000000 0.000000000 389.305056930 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.297098347 0.000000000 0.000000000 -389.297098347 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 345.899048696 -243.211748348 243.151015788 -37.037560332 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 345.919652868 -243.221289106 -243.172500540 -37.026284542 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340178E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340178E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340127E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340127E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3001077E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.3001077E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5187519E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5187519E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5187583E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5187583E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1041450E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1041450E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5400472E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5400472E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5400927E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5400927E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1393930E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1393930E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1397834E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1397834E-02 :DEN : DENSITY INTEGRAL = -143849.71790327 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64280 -0.64280 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53765 0.53765 :VZERO:v0,v0c,v0x -1.50442 -0.64280 -0.86162 v5,v5c,v5x -1.50442 -0.64280 -0.86162 :VZERY:v0,v0c,v0x -0.08822 0.53765 -0.62587 v5,v5c,v5x -0.08822 0.53765 -0.62587 :VZERX:v0,v0c,v0x -0.08822 0.53765 -0.62587 v5,v5c,v5x -0.08822 0.53765 -0.62587 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1593 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6522 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 143 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1593 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6522 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 145 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9383 E(BOTTOM)= -2.391 E(TOP)= -1.486 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5543 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 175 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 172 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.275 E(TOP)= 0.115 2 3 177 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 170 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6544 E(BOTTOM)= -1.746 E(TOP)= 0.437 1 2 213 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.782 E(TOP)= 0.408 1 2 215 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 212 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2676560 -6.2676557 -6.2676314 -6.2676276 -6.2675021 :EIG00006: -6.2675021 -6.2674724 -6.2674723 -3.6560181 -3.6559949 :EIG00011: -3.6559635 -3.6559570 -3.6559566 -3.6559457 -3.6559452 :EIG00016: -3.6559272 -3.6546974 -3.6546945 -3.6546891 -3.6546844 :EIG00021: -3.6546791 -3.6546775 -3.6546730 -3.6546685 -3.6546611 :EIG00026: -3.6546507 -3.6546456 -3.6546420 -3.6546411 -3.6546378 :EIG00031: -3.6546299 -3.6546227 -3.6481619 -3.6481266 -3.6481020 :EIG00036: -3.6480936 -3.6480796 -3.6480607 -3.6480585 -3.6480495 :EIG00041: -3.6466478 -3.6466355 -3.6466246 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0.2349765 0.2500175 0.2500349 :EIG00201: 0.2603677 0.2656208 0.2657642 0.2688379 0.2705466 :EIG00206: 0.2819572 0.3076100 0.3088762 0.3124976 0.3126277 :EIG00211: 0.3158388 0.3263438 0.3307791 0.3307809 0.3626555 :EIG00216: 0.3632240 0.3664940 0.3670920 0.3693156 0.3696051 :EIG00221: 0.3712398 0.3740427 0.3766578 0.3771870 0.3784804 :EIG00226: 0.3786873 0.3825741 0.3845534 0.3891463 0.3923869 :EIG00231: 0.3925762 0.3964580 0.3987368 0.4036986 0.4042134 :EIG00236: 0.4087235 0.4138259 0.4155296 0.4157681 0.4195926 :EIG00241: 0.4204920 0.4233166 0.4239936 0.4248503 0.4299627 :EIG00246: 0.4316190 0.4319975 0.4347238 0.4358054 0.4367820 :EIG00251: 0.4396629 0.4457597 0.4857447 0.4911542 0.4967228 :EIG00256: 0.4995439 0.5295769 0.5297640 0.5335846 0.5337841 :EIG00261: 0.5452424 0.5462282 0.5542214 0.5550670 0.6004031 :EIG00266: 0.6013971 0.6022074 0.6032810 0.6168459 0.6174400 :EIG00271: 0.6201306 0.6206480 0.6722743 0.6792221 0.6846741 :EIG00276: 0.6847818 0.6918552 0.6918939 0.7505816 0.7506671 :EIG00281: 0.7602271 0.7640879 0.8034316 0.8108369 0.8139292 :EIG00286: 0.8163874 0.8916229 0.8920880 0.9028583 0.9036150 :EIG00291: 0.9042628 0.9063178 0.9070408 0.9072567 0.9288524 :EIG00296: 0.9382716 0.9428348 0.9632214 0.9657063 0.9844254 :EIG00301: 0.9848124 0.9860416 0.9865509 0.9867378 0.9951610 :EIG00306: 0.9955192 1.0201236 1.0234305 1.0236956 1.0277936 :EIG00311: 1.0365957 1.0385295 1.0437357 1.0489820 1.0501419 :EIG00316: 1.0571029 1.0601042 1.0631070 1.0657021 1.0658222 :EIG00321: 1.0690182 1.0791052 1.0817746 1.1064123 1.1131192 :EIG00326: 1.1182837 1.1185926 1.1297575 1.1395666 1.1427676 :EIG00331: 1.1497383 1.1503210 1.1505578 1.1594798 1.1650662 :EIG00336: 1.1762279 1.1793731 1.1955577 1.1962950 1.1979718 :EIG00341: 1.1993228 1.2044704 1.2048496 1.2075566 1.2102296 :EIG00346: 1.2117397 1.2146342 1.2154427 1.2156391 1.2210053 :EIG00351: 1.2371099 1.2383864 1.2434651 1.2561156 1.2772902 :EIG00356: 1.2879844 1.2887326 1.2979409 1.3049824 1.3147523 :EIG00361: 1.3245182 1.3375114 1.3452321 1.3555059 1.3707057 :EIG00366: 1.3710069 1.3727935 1.3984848 1.4011855 1.4091337 :EIG00371: 1.4240121 1.4248076 1.4330466 1.4332485 1.4424984 :EIG00376: 1.4489729 1.4676277 1.4696463 1.4849690 1.4968081 :EIG00381: 1.5099690 1.5128092 1.5135170 1.5213319 1.5434457 :EIG00386: 1.5546625 1.5633512 1.5699474 1.5699518 1.5763348 :EIG00391: 1.5889726 1.5941308 1.5976769 1.5995595 1.6010386 :EIG00396: 1.6042366 1.6049791 1.6074845 1.6134931 1.6178145 :EIG00401: 1.6215756 1.6223701 1.6359688 1.6379634 1.6570053 :EIG00406: 1.6688348 1.6738654 1.6756165 1.6860353 1.6882088 :EIG00411: 1.6941289 1.7052404 1.7163446 1.7221429 1.7254348 :EIG00416: 1.7537366 1.8037728 1.8080449 1.8097358 1.8100533 :EIG00421: 1.8341965 1.8372028 1.8390794 1.8426154 1.8520849 :EIG00426: 1.8603707 1.8613628 1.8626772 1.8770470 1.8793857 :EIG00431: 1.8830603 1.8843908 1.9103497 1.9329587 1.9474356 :EIG00436: 1.9507753 1.9550872 1.9574444 1.9687747 1.9757848 :EIG00441: 1.9762266 1.9846625 1.9872990 1.9936257 1.9943334 :EIG00446: 1.9992804 2.0054862 2.0093409 2.0207296 2.0237888 :EIG00451: 2.0252461 2.0261913 2.0382632 2.0396755 2.0423701 :EIG00456: 2.0528645 2.0583685 2.0600072 2.0696240 2.0697002 :EIG00461: 2.0754390 2.0787543 2.0840232 2.0861472 2.0894488 :EIG00466: 2.0895422 2.0905461 2.0930002 2.0980200 2.1079594 :EIG00471: 2.1232803 2.1236115 2.1306365 2.1399693 2.1399725 :EIG00476: 2.1469118 2.1537530 2.1592098 2.1668512 2.1680215 :EIG00481: 2.1693391 2.1729392 2.1792938 2.1805909 2.2103130 :EIG00486: 2.2125578 2.2319951 2.2402482 2.2460239 2.2538424 :EIG00491: 2.2580612 2.2651433 2.2694313 2.2713713 2.2792663 :EIG00496: 2.2796364 2.2860406 2.2944745 2.3007217 2.3064671 :EIG00501: 2.3122773 2.3150852 2.3194993 2.3210189 2.3223122 :EIG00506: 2.3245713 2.3362818 2.3406962 2.3426447 2.3443976 :EIG00511: 2.3526841 2.3560127 2.3603804 2.3633754 2.3730488 :EIG00516: 2.3753720 2.3867276 2.3884947 2.3942789 2.3987198 :EIG00521: 2.4013032 2.4127264 2.4149027 2.4207582 2.4222310 :EIG00526: 2.4296111 2.4325174 2.4356554 2.4422049 2.4444576 :EIG00531: 2.4605591 2.4610709 2.4623491 2.4702393 2.4729932 :EIG00536: 2.4803559 2.4817767 2.4844485 2.4866446 2.4907680 :EIG00541: 2.4942548 2.4968366 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2676560 -6.2676560 -6.2676557 -6.2676557 -6.2676314 -6.2676314 -6.2676276 -6.2676276 -6.2675021 -6.2675021 -6.2675021 -6.2675021 -6.2674724 -6.2674724 -6.2674723 -6.2674723 -3.7841417 -3.7841417 -3.7841114 -3.7841114 -3.7841083 -3.7841083 -3.7841064 -3.7841064 -3.7840925 -3.7840925 -3.7840921 -3.7840921 -3.7840747 -3.7840747 -3.7840746 -3.7840746 -3.7822036 -3.7822036 -3.7821919 -3.7821919 -3.7821891 -3.7821891 -3.7821733 -3.7821733 -3.7821667 -3.7821667 -3.7821648 -3.7821648 -3.7821540 -3.7821540 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1.0279974 1.0279974 1.0366207 1.0366207 1.0386770 1.0386770 1.0437990 1.0437990 1.0491456 1.0491456 1.0497088 1.0497088 1.0573400 1.0573400 1.0603322 1.0603322 1.0635590 1.0635590 1.0657622 1.0657622 1.0658531 1.0658531 1.0693176 1.0693176 1.0793448 1.0793448 1.0819740 1.0819740 1.1063732 1.1063732 1.1134094 1.1134094 1.1183189 1.1183189 1.1185539 1.1185539 1.1296701 1.1296701 1.1392835 1.1392835 1.1427947 1.1427947 1.1486012 1.1486012 1.1506494 1.1506494 1.1525366 1.1525366 1.1594897 1.1594897 1.1652467 1.1652467 1.1763543 1.1763543 1.1795706 1.1795706 1.1955477 1.1955477 1.1962588 1.1962588 1.1982316 1.1982316 1.1993444 1.1993444 1.2045085 1.2045085 1.2048923 1.2048923 1.2076741 1.2076741 1.2102382 1.2102382 1.2117997 1.2117997 1.2146920 1.2146920 1.2154667 1.2154667 1.2156478 1.2156478 1.2212136 1.2212136 1.2371793 1.2371793 1.2384446 1.2384446 1.2435128 1.2435128 1.2561581 1.2561581 1.2772796 1.2772796 1.2878772 1.2878772 1.2887487 1.2887487 1.2979444 1.2979444 1.3049896 1.3049896 1.3147698 1.3147698 1.3245858 1.3245858 1.3375209 1.3375209 1.3452128 1.3452128 1.3554068 1.3554068 1.3707571 1.3707571 1.3710514 1.3710514 1.3727927 1.3727927 1.3977230 1.3977230 1.4005255 1.4005255 1.4091968 1.4091968 1.4240771 1.4240771 1.4249127 1.4249127 1.4330183 1.4330183 1.4332017 1.4332017 1.4420023 1.4420023 1.4484264 1.4484264 1.4670792 1.4670792 1.4688723 1.4688723 1.4850621 1.4850621 1.4969595 1.4969595 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.58019 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9708 5.048614.0395 1.0255 1.0255 1.0238 0.6612 1.2554 0.7415 1.2689 1.2693 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1817 5.8323 -3.0849 0.0969 -0.7293 13.9986 -3.6479 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1461 0.1660 0.1384 0.2041 4.9518 0.4372 0.0409 0.2613 QXX QXY QYY QZZ UP TO R :VZZ001: -3.72324 0.00126 -3.76973 7.49297 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9708 5.048714.0395 1.0255 1.0255 1.0238 0.6614 1.2547 0.7414 1.2709 1.2712 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1817 5.8323 -3.0850 0.0969 -0.7293 13.9986 -3.6479 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1461 0.1662 0.1384 0.2042 4.9518 0.4371 0.0410 0.2613 QXX QXY QYY QZZ UP TO R :VZZ002: -3.73165 -0.01930 -3.76111 7.49276 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510680 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3964 0.1503 0.0141 1.7731 1.7731 1.7279 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8789 5.2213 -0.5653 0.0052 -0.7856 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3456 0.1751 0.3409 0.1451 0.3172 0.0131 0.3062 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49716 -0.00049 3.49516 -6.99232 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0347 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3111 0.1647 0.3035 0.1563 0.2921 0.0131 0.2910 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60248 3.70116 3.60750 -7.20998 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521660 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7254 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3111 0.1647 0.3034 0.1563 0.2921 0.0131 0.2909 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60266 -3.70184 3.60740 -7.21006 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.439414 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7681 0.0205 0.0053 1.3351 1.3352 1.1494 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6110 -0.7318 0.0124 -1.1114 0.0028 -1.6838 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2241 3.7557 0.2728 0.0177 0.4182 0.0048 0.3778 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15484 -0.00112 -6.15917 12.31401 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386664 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7160 0.0129 0.0030 1.2951 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1846 3.6930 0.2614 0.0108 0.3836 0.0025 0.3952 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34355 -0.06654 -4.34719 8.69074 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386652 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7160 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1847 3.6930 0.2615 0.0108 0.3836 0.0025 0.3951 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34453 0.06562 -4.34629 8.69082 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479623 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7926 0.0280 0.0065 1.2529 1.2531 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7645 0.0255 -0.9536 0.0040 -1.6672 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2673 3.7670 0.2809 0.0240 0.4429 0.0055 0.4014 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36906 8.70600 3.37143 -6.74049 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479632 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6504 3.7926 0.0280 0.0065 1.2530 1.2529 1.3553 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7645 0.0255 -0.9536 0.0040 -1.6672 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2672 3.7670 0.2808 0.0240 0.4429 0.0055 0.4014 QXX QXY QYY QZZ UP TO R :VZZ010: 3.37397 -8.70590 3.36803 -6.74200 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000016 :SUM : SUM OF EIGENVALUES = -720.975633677 :XSUM : SUM OF EIGENVALUES = -721.576887804 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1516597223 Phidc= 93.8566084997 Eimp-TrlogGimp= -42.9310089227 Tr(Sigma*G)/2-Phidc= -50.7049487775 = 17.5257404098 sum_i Sigma_oo(i)*n(i)/2= 43.4353370245 *n/2= 44.0993714829 :EORB -29.8139625906 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 276.885451031 0.000000000 0.000000000 276.885451031 :1S 001: 1S -5586.621097167 Ry :2S 001: 2S -975.812440219 Ry :2PP001: 2P* -934.592937106 Ry :2P 001: 2P -814.948251162 Ry :3S 001: 3S -227.531885027 Ry :3PP001: 3P* -209.094209730 Ry :3P 001: 3P -182.894778860 Ry :3DD001: 3D* -152.166520383 Ry :3D 001: 3D -146.505806404 Ry :4S 001: 4S -47.827349955 Ry :4PP001: 4P* -40.051154026 Ry :4P 001: 4P -33.854662933 Ry :4DD001: 4D* -21.123116953 Ry :4D 001: 4D -19.972955851 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 276.856221062 0.000000000 0.000000000 -276.856221062 :1S 002: 1S -5586.621072314 Ry :2S 002: 2S -975.812413351 Ry :2PP002: 2P* -934.592910753 Ry :2P 002: 2P -814.948224489 Ry :3S 002: 3S -227.531857444 Ry :3PP002: 3P* -209.094181976 Ry :3P 002: 3P -182.894751650 Ry :3DD002: 3D* -152.166492518 Ry :3D 002: 3D -146.505778624 Ry :4S 002: 4S -47.827340865 Ry :4PP002: 4P* -40.051145308 Ry :4P 002: 4P -33.854657295 Ry :4DD002: 4D* -21.123112163 Ry :4D 002: 4D -19.972952016 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.010080773 0.000000000 0.000000000 0.010080773 :1S 003: 1S -1169.777081976 Ry :2S 003: 2S -157.387859642 Ry :2PP003: 2P* -143.126110355 Ry :2P 003: 2P -138.098102410 Ry :3S 003: 3S -23.386582003 Ry :3PP003: 3P* -18.207802970 Ry :3P 003: 3P -17.437035772 Ry :3DD003: 3D* -8.350207245 Ry :3D 003: 3D -8.215711633 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 116.227734214 0.000000000 0.000000000 116.227734214 :1S 004: 1S -1169.801872471 Ry :2S 004: 2S -157.412458814 Ry :2PP004: 2P* -143.150718515 Ry :2P 004: 2P -138.122707273 Ry :3S 004: 3S -23.411356973 Ry :3PP004: 3P* -18.232577781 Ry :3P 004: 3P -17.461816342 Ry :3DD004: 3D* -8.374965900 Ry :3D 004: 3D -8.240472347 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 116.216336577 0.000000000 0.000000000 -116.216336577 :1S 005: 1S -1169.801794235 Ry :2S 005: 2S -157.412385361 Ry :2PP005: 2P* -143.150644281 Ry :2P 005: 2P -138.122633173 Ry :3S 005: 3S -23.411290982 Ry :3PP005: 3P* -18.232511754 Ry :3P 005: 3P -17.461750531 Ry :3DD005: 3D* -8.374900026 Ry :3D 005: 3D -8.240406552 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.006900021 0.000000000 0.000000000 -0.006900021 :1S 006: 1S -36.580647920 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.456255479 0.000000000 0.000000000 -299.456255479 :1S 007: 1S -36.574223902 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.455027426 0.000000000 0.000000000 299.455027426 :1S 008: 1S -36.574219250 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.648386353 186.339824675 -186.276149006 24.848228329 :1S 009: 1S -36.597613510 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.652621147 186.318795068 186.303512712 24.845877637 :1S 010: 1S -36.597605115 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981614 :CINT Core integral, Spin Up atom 4 27.99981600 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.233111 0.000000 5496469.252199 5504161.485310 :RTO002: 2 7692.219173 0.000000 5496469.235204 5504161.454377 :RTO003: 3 163.728690 0.000000 72195.841338 72359.570028 :RTO004: 4 163.940704 0.000000 72195.837089 72359.777793 :RTO005: 5 163.939808 0.000000 72195.836644 72359.776452 :RTO006: 6 14.951312 0.000000 304.078607 319.029918 :RTO007: 7 15.123584 0.000000 304.083404 319.206988 :RTO008: 8 15.123629 0.000000 304.083390 319.207018 :RTO009: 9 14.997145 0.000000 304.066682 319.063828 :RTO010: 10 14.997005 0.000000 304.066697 319.063702 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4063469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2313929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2314458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5104963 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215619 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214760 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4394139 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3866640 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3866517 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4796233 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4796322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99680 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4086660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2290749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2290397 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5113402 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215777 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216277 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4410029 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868459 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868546 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801186 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001209 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0002326 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0021604 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003856 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0004141 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0012356 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0012164 :DIS : CHARGE DISTANCE ( 0.0029367 for atom 2 spin 1) 0.0012229 :BIG check (qbig,qrms,qtot) 0.979D-03 0.108D-02 0.122D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35282 DISTAN 3.443E-02 % :CHARG: CLM CHARGE /ATOM 82.13295 DISTAN 2.003E-03 % Step History 1 3.5000E-02 9.3566E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.4105E-01 1.0000E+00 1.0000E+00 3 9.8497E-02 5.9615E-01 7.8577E-01 1.0000E+00 4 1.3236E-01 3.3359E-01 3.7080E-01 1.0000E+00 5 2.0000E-01 1.0000E+00 6.0797E-01 1.0000E+00 :INFO : Number of Memory Steps 5 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.554310E+00 0.000000E+00 6.888915E-01 4.105916E+00 7.652228E+00 0.000000E+00 2 1.929868E-01 0.000000E+00 7.253580E-01 7.367556E-01 9.369957E-01 0.000000E+00 3 3.254560E-02 0.000000E+00 8.002764E-01 1.563083E-01 1.896121E-01 0.000000E+00 4 6.916242E-05 0.000000E+00 8.263300E-01 8.664409E-04 9.128098E-04 0.000000E+00 5 4.383319E-15 0.000000E+00 7.390562E-01 1.536433E-04 1.630883E-04 0.000000E+00 :INFO : / 0.124D+01 0.116D+01 :INFO : Ratio Explained 6.682E-05 Expected diagonalization 1.4066E-04 2.5000E-04 :INFO : Singular value 7.652E+00 Weight 1.000E+00 Projections 2.651E-01 4.290E-03 :INFO : Singular value 9.370E-01 Weight 1.000E+00 Projections -5.782E-02 -1.955E-02 :INFO : Singular value 1.896E-01 Weight 1.000E+00 Projections -2.520E-01 -1.113E-02 :INFO : Singular value 9.134E-04 Weight 9.303E-01 Projections 7.762E-02 -3.763E-01 :INFO : Singular value 1.630E-04 Weight 2.982E-01 Projections -2.136E-02 3.863E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 38.82 1.884E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 37.56 2.666E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.314D+00 0.200D+00 0.248D+00 0.200D+00 :DIRM : MEMORY 5/8 RESCALE 8.15 RED 0.566 PRED 0.608 NEXT 0.604 COND 1.28E+00 :INFOA : Angle MSEC to MSR1 Full 2.29 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.924E-03 |PRATT|= 2.063E-02 ANGLE= 25.9 DEGREES :DIRQ : |MSR1|= 4.969E-03 |PRATT|= 1.645E-02 ANGLE= 28.5 DEGREES :DIR : |MSR1|= 7.732E-03 |PRATT|= 2.639E-02 ANGLE= 27.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4078694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2292513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2292342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5111580 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5216164 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216299 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408053 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869252 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869377 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801201 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.34106844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 96.196 0.000 0.000 -96.196 partial forces :FOR002: 2.ATOM 96.194 0.000 0.000 96.194 partial forces :FOR003: 3.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR004: 4.ATOM 5.073 0.000 0.000 5.073 partial forces :FOR005: 5.ATOM 5.073 0.000 0.000 -5.073 partial forces :FOR006: 6.ATOM 0.010 0.000 0.000 0.010 partial forces :FOR007: 7.ATOM 89.849 0.000 0.000 89.849 partial forces :FOR008: 8.ATOM 89.842 0.000 0.000 -89.842 partial forces :FOR009: 9.ATOM 81.350 -56.872 56.875 -12.189 partial forces :FOR010: 10.ATOM 81.365 -56.902 -56.869 -12.180 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -96.196 partial forces :FCA002: 2.ATOM 0.000 0.000 96.194 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.006 partial forces :FCA004: 4.ATOM 0.000 0.000 5.073 partial forces :FCA005: 5.ATOM 0.000 0.000 -5.073 partial forces :FCA006: 6.ATOM 0.000 0.000 0.010 partial forces :FCA007: 7.ATOM 0.000 0.000 89.849 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.842 partial forces :FCA009: 9.ATOM -56.872 56.875 -12.189 partial forces :FCA010: 10.ATOM -56.902 -56.869 -12.180 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -96.195680161 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 96.193896806 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.006146154 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 5.073315046 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -5.072875712 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 0.009607787 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.848801451 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.842070921 partial forces :FGL009: 9.ATOM -56.871923673 56.874866782 -12.189332003 partial forces :FGL010: 10.ATOM -56.902494038 -56.868987828 -12.180406905 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73358E-01 :EFG001: EFG = 7.37545 *10**21 V / m**2 V20 TOT/SRF= 6.38733 -0.01185 V22 TOT/SRF= 0.02489 0.00010 V22M TOT/SRF= 0.00222 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.66284 0.00222 0.00000 -3.66274 0.00000 0.00000 0.00222 -3.71262 0.00000 0.00000 -3.71272 0.00000 0.00000 0.00000 7.37545 0.00000 0.00000 7.37545 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0446 0.0000 0.0446 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 2.6 :ETA001: ASYMM. ETA = 0.00678 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73369E-01 :EFG002: EFG = 7.37587 *10**21 V / m**2 V20 TOT/SRF= 6.38769 -0.01185 V22 TOT/SRF= 0.01533 0.00006 V22M TOT/SRF= -0.02220 -0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.67260 -0.02220 0.00000 -3.66095 0.00000 0.00000 -0.02220 -3.70327 0.00000 0.00000 -3.71491 0.00000 0.00000 0.00000 7.37587 0.00000 0.00000 7.37587 MAIN DIRECTIONS OF THE EFG 1.0000 0.5247 0.0000 -0.5247 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 27.7 :ETA002: ASYMM. ETA = 0.00732 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28557E+00 :EFG003: EFG = -7.06019 *10**21 V / m**2 V20 TOT/SRF= -6.11431 -0.04579 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00045 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.53109 -0.00045 0.00000 3.53119 0.00000 0.00000 -0.00045 3.52910 0.00000 0.00000 3.52900 0.00000 0.00000 0.00000 -7.06019 0.00000 0.00000 -7.06019 MAIN DIRECTIONS OF THE EFG 1.0000 0.2162 0.0000 -0.2162 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.00031 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25945E+00 :EFG004: EFG = 7.33637 *10**21 V / m**2 V20 TOT/SRF= -6.27577 -0.04411 V22 TOT/SRF= -0.00232 -0.00000 V22M TOT/SRF= 3.71306 0.03129 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.62100 3.71306 0.00000 -0.08974 0.00000 0.00000 3.71306 3.62563 0.00000 0.00000 7.33637 0.00000 0.00000 0.00000 -7.24663 0.00000 0.00000 -7.24663 MAIN DIRECTIONS OF THE EFG 1.0000 0.9994 0.0000 -0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97553 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25946E+00 :EFG005: EFG = 7.33691 *10**21 V / m**2 V20 TOT/SRF= -6.27570 -0.04411 V22 TOT/SRF= -0.00226 -0.00000 V22M TOT/SRF= -3.71363 -0.03130 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.62102 -3.71363 0.00000 -0.09036 0.00000 0.00000 -3.71363 3.62553 0.00000 0.00000 7.33691 0.00000 0.00000 0.00000 -7.24655 0.00000 0.00000 -7.24655 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9994 0.0000 0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97537 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63208E+00 :EFG006: EFG = 13.47624 *10**21 V / m**2 V20 TOT/SRF= 11.67077 0.94748 V22 TOT/SRF= 0.00219 0.00004 V22M TOT/SRF= -0.00116 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.73593 -0.00116 0.00000 -6.73564 0.00000 0.00000 -0.00116 -6.74031 0.00000 0.00000 -6.74060 0.00000 0.00000 0.00000 13.47624 0.00000 0.00000 13.47624 MAIN DIRECTIONS OF THE EFG 1.0000 0.2485 0.0000 -0.2485 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 14.0 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67846E+00 :EFG007: EFG = 9.39807 *10**21 V / m**2 V20 TOT/SRF= 8.13897 0.58884 V22 TOT/SRF= 0.00174 0.00003 V22M TOT/SRF= -0.06676 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69729 -0.06676 0.00000 -4.63225 0.00000 0.00000 -0.06676 -4.70078 0.00000 0.00000 -4.76582 0.00000 0.00000 0.00000 9.39807 0.00000 0.00000 9.39807 MAIN DIRECTIONS OF THE EFG 1.0000 0.9743 0.0000 -0.9743 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01421 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67846E+00 :EFG008: EFG = 9.39794 *10**21 V / m**2 V20 TOT/SRF= 8.13885 0.58885 V22 TOT/SRF= 0.00106 0.00001 V22M TOT/SRF= 0.06580 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69791 0.06580 0.00000 -4.63316 0.00000 0.00000 0.06580 -4.70003 0.00000 0.00000 -4.76477 0.00000 0.00000 0.00000 9.39794 0.00000 0.00000 9.39794 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9841 0.0000 0.9841 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01400 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58574E+00 :EFG009: EFG = 13.20713 *10**21 V / m**2 V20 TOT/SRF= -6.29861 -0.44474 V22 TOT/SRF= -0.00100 -0.00003 V22M TOT/SRF= 9.57063 0.81670 V21 TOT/SRF= 0.28013 -0.02007 V21M TOT/SRF= -0.27997 0.02009 3.63550 9.57063 0.28013 13.20713 0.00000 0.00000 9.57063 3.63751 -0.27997 0.00000 -5.82574 0.00000 0.28013 -0.27997 -7.27301 0.00000 0.00000 -7.38138 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1935 1.0000 -0.9999 0.1935 0.0000 0.3870 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11779 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58575E+00 :EFG010: EFG = 13.20780 *10**21 V / m**2 V20 TOT/SRF= -6.30000 -0.44476 V22 TOT/SRF= 0.00288 0.00002 V22M TOT/SRF= -9.57049 -0.81668 V21 TOT/SRF= 0.28018 -0.02007 V21M TOT/SRF= 0.28002 -0.02009 3.64019 -9.57049 0.28018 13.20780 0.00000 0.00000 -9.57049 3.63442 0.28002 0.00000 -7.38286 0.00000 0.28018 0.28002 -7.27461 0.00000 0.00000 -5.82494 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1932 0.9997 -0.9997 -0.1932 1.0000 0.0000 1.0000 0.3864 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11795 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 379.605694938 0.000000000 0.000000000 -379.605694938 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 379.511678876 0.000000000 0.000000000 379.511678876 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.011302282 0.000000000 0.000000000 0.011302282 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 108.361154058 0.000000000 0.000000000 -108.361154058 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 108.363560171 0.000000000 0.000000000 108.363560171 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.004867834 0.000000000 0.000000000 -0.004867834 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.877117457 0.000000000 0.000000000 389.877117457 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.873823044 0.000000000 0.000000000 -389.873823044 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 345.635755855 -243.084347261 242.988047796 -36.481289320 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 345.628437961 -243.044150448 -243.017346149 -36.484620473 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340555E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340555E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340495E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340495E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2999944E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2999944E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192057E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192057E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5192107E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5192107E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1039100E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1039100E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5389733E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5389733E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5390268E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5390268E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1388562E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1388562E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1392445E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1392445E-02 :DEN : DENSITY INTEGRAL = -143849.37260896 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64311 -0.64311 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50476 -0.64311 -0.86166 v5,v5c,v5x -1.50476 -0.64311 -0.86166 :VZERY:v0,v0c,v0x -0.08822 0.53766 -0.62587 v5,v5c,v5x -0.08822 0.53766 -0.62587 :VZERX:v0,v0c,v0x -0.08822 0.53766 -0.62588 v5,v5c,v5x -0.08822 0.53766 -0.62588 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3041 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1594 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 145 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6526 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 143 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3041 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1594 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6526 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9386 E(BOTTOM)= -2.391 E(TOP)= -1.486 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5547 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 174 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 178 LOCAL ORBITAL :E1_0004: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 173 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 175 LOCAL ORBITAL :E1_0005: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 178 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6549 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 209 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6281 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 211 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6281 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6867 E(BOTTOM)= -1.782 E(TOP)= 0.408 1 2 213 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6867 E(BOTTOM)= -1.782 E(TOP)= 0.408 1 2 210 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2678274 -6.2678270 -6.2678024 -6.2677986 -6.2676751 :EIG00006: -6.2676751 -6.2676451 -6.2676450 -3.6564622 -3.6564399 :EIG00011: -3.6564142 -3.6564027 -3.6563915 -3.6563861 -3.6563847 :EIG00016: -3.6563653 -3.6551284 -3.6551224 -3.6551175 -3.6551151 :EIG00021: -3.6551083 -3.6550993 -3.6550971 -3.6550897 -3.6550876 :EIG00026: -3.6550833 -3.6550682 -3.6550631 -3.6550618 -3.6550586 :EIG00031: -3.6550496 -3.6550451 -3.6485810 -3.6485485 -3.6485152 :EIG00036: -3.6485090 -3.6485016 -3.6484853 -3.6484708 -3.6484595 :EIG00041: -3.6470679 -3.6470559 -3.6470496 -3.6470408 -3.6470291 :EIG00046: -3.6470280 -3.6470237 -3.6470176 -3.6470164 -3.6470143 :EIG00051: -3.6470139 -3.6470069 -3.6469933 -3.6469922 -3.6469859 :EIG00056: -3.6469798 -3.6382579 -3.6382533 -3.6382351 -3.6382096 :EIG00061: -3.6382005 -3.6381957 -3.6381780 -3.6381776 -3.0931598 :EIG00066: -3.0931159 -3.0930394 -3.0930390 -3.0927541 -3.0927339 :EIG00071: -3.0927080 -3.0927077 -3.0909391 -3.0909298 -3.0909077 :EIG00076: -3.0909001 -3.0908972 -3.0908902 -3.0908674 -3.0908575 :EIG00081: -3.0899240 -3.0899030 -3.0898996 -3.0898880 -3.0898834 :EIG00086: -3.0898612 -3.0898532 -3.0898473 -1.9108871 -1.9108726 :EIG00091: -1.9073553 -1.9073384 -1.9065177 -1.9065176 -1.9065059 :EIG00096: -1.9065059 -1.8840957 -1.8840932 -1.8814315 -1.8814315 :EIG00101: -0.8500841 -0.8483821 -0.8394388 -0.8368916 -0.7926547 :EIG00106: -0.7926517 -0.7813485 -0.7813427 -0.7611121 -0.7610422 :EIG00111: -0.7585360 -0.7585138 -0.7539416 -0.7538766 -0.7531016 :EIG00116: -0.7528194 -0.7411873 -0.7411400 -0.7411225 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0.2350711 0.2501365 0.2501545 :EIG00201: 0.2602753 0.2656122 0.2656754 0.2687248 0.2704374 :EIG00206: 0.2819655 0.3076082 0.3088815 0.3125019 0.3126447 :EIG00211: 0.3157423 0.3262531 0.3307885 0.3307935 0.3625628 :EIG00216: 0.3631317 0.3664822 0.3670839 0.3692934 0.3695731 :EIG00221: 0.3712327 0.3740263 0.3765812 0.3770863 0.3784383 :EIG00226: 0.3786318 0.3825967 0.3845916 0.3890890 0.3923271 :EIG00231: 0.3925295 0.3963543 0.3987327 0.4036214 0.4042022 :EIG00236: 0.4087119 0.4137470 0.4154794 0.4156813 0.4195276 :EIG00241: 0.4204294 0.4232397 0.4239586 0.4248348 0.4298473 :EIG00246: 0.4315379 0.4319134 0.4345650 0.4357695 0.4367211 :EIG00251: 0.4396529 0.4457081 0.4857616 0.4911650 0.4967737 :EIG00256: 0.4995858 0.5294832 0.5296714 0.5334920 0.5336901 :EIG00261: 0.5450929 0.5460824 0.5540933 0.5549415 0.6003005 :EIG00266: 0.6012951 0.6021052 0.6031788 0.6167268 0.6173220 :EIG00271: 0.6200128 0.6205305 0.6722125 0.6791546 0.6845855 :EIG00276: 0.6846932 0.6917682 0.6918064 0.7505049 0.7505898 :EIG00281: 0.7600999 0.7639579 0.8035600 0.8110012 0.8141099 :EIG00286: 0.8165616 0.8917454 0.8922100 0.9027996 0.9035932 :EIG00291: 0.9042091 0.9063894 0.9071928 0.9072303 0.9287992 :EIG00296: 0.9381708 0.9427870 0.9631920 0.9657680 0.9843059 :EIG00301: 0.9846901 0.9859238 0.9864292 0.9866534 0.9952017 :EIG00306: 0.9955597 1.0200182 1.0235524 1.0238178 1.0278343 :EIG00311: 1.0367529 1.0384448 1.0437266 1.0491507 1.0502775 :EIG00316: 1.0571119 1.0602563 1.0632832 1.0655639 1.0656826 :EIG00321: 1.0690049 1.0790192 1.0816619 1.1062852 1.1130667 :EIG00326: 1.1183357 1.1184061 1.1298557 1.1395877 1.1426513 :EIG00331: 1.1495131 1.1500999 1.1503541 1.1595376 1.1650467 :EIG00336: 1.1763597 1.1794960 1.1956140 1.1964045 1.1978943 :EIG00341: 1.1993112 1.2045470 1.2049968 1.2076862 1.2103786 :EIG00346: 1.2118929 1.2146579 1.2154730 1.2156630 1.2210570 :EIG00351: 1.2371166 1.2382950 1.2433482 1.2561405 1.2773467 :EIG00356: 1.2879966 1.2886654 1.2978891 1.3048897 1.3146140 :EIG00361: 1.3246086 1.3376231 1.3453554 1.3556007 1.3707415 :EIG00366: 1.3710467 1.3728362 1.3984291 1.4011352 1.4091557 :EIG00371: 1.4239287 1.4247228 1.4329161 1.4331195 1.4423643 :EIG00376: 1.4489319 1.4676282 1.4697041 1.4849354 1.4967851 :EIG00381: 1.5099254 1.5128120 1.5135434 1.5213121 1.5435696 :EIG00386: 1.5547723 1.5632618 1.5698963 1.5699041 1.5762963 :EIG00391: 1.5889186 1.5941111 1.5976627 1.5995223 1.6009971 :EIG00396: 1.6041918 1.6049569 1.6074318 1.6134537 1.6177913 :EIG00401: 1.6215266 1.6223793 1.6359591 1.6379686 1.6569759 :EIG00406: 1.6687618 1.6738592 1.6756092 1.6860153 1.6882425 :EIG00411: 1.6941209 1.7052511 1.7164287 1.7222081 1.7254278 :EIG00416: 1.7537352 1.8037466 1.8080384 1.8097569 1.8100576 :EIG00421: 1.8341687 1.8371759 1.8391267 1.8426588 1.8519353 :EIG00426: 1.8603466 1.8613414 1.8626706 1.8769049 1.8793738 :EIG00431: 1.8830176 1.8844025 1.9103176 1.9330637 1.9474596 :EIG00436: 1.9507731 1.9550971 1.9574605 1.9687558 1.9757684 :EIG00441: 1.9761252 1.9847247 1.9873778 1.9936825 1.9944349 :EIG00446: 1.9992375 2.0054758 2.0094254 2.0206313 2.0236912 :EIG00451: 2.0251820 2.0262130 2.0382914 2.0397716 2.0424049 :EIG00456: 2.0528325 2.0584393 2.0600144 2.0696736 2.0697695 :EIG00461: 2.0755222 2.0788172 2.0839234 2.0861293 2.0894132 :EIG00466: 2.0895070 2.0905840 2.0929542 2.0979651 2.1080033 :EIG00471: 2.1233200 2.1236675 2.1305862 2.1399325 2.1400026 :EIG00476: 2.1469268 2.1538526 2.1592399 2.1669384 2.1680463 :EIG00481: 2.1693940 2.1730030 2.1793732 2.1806864 2.2103363 :EIG00486: 2.2125828 2.2319999 2.2402258 2.2460140 2.2538287 :EIG00491: 2.2580171 2.2651839 2.2694952 2.2713297 2.2792949 :EIG00496: 2.2796769 2.2860074 2.2945298 2.3007782 2.3064883 :EIG00501: 2.3123139 2.3151319 2.3195428 2.3209634 2.3223371 :EIG00506: 2.3245918 2.3362074 2.3407618 2.3427358 2.3444683 :EIG00511: 2.3527482 2.3560358 2.3604211 2.3633987 2.3730220 :EIG00516: 2.3754286 2.3867229 2.3885551 2.3942614 2.3987029 :EIG00521: 2.4013007 2.4127547 2.4149365 2.4207449 2.4222500 :EIG00526: 2.4295667 2.4325201 2.4357264 2.4422216 2.4445107 :EIG00531: 2.4605170 2.4610115 2.4623117 2.4701943 2.4729626 :EIG00536: 2.4803343 2.4817713 2.4844513 2.4866108 2.4907728 :EIG00541: 2.4942809 2.4968327 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2678274 -6.2678274 -6.2678270 -6.2678270 -6.2678024 -6.2678024 -6.2677986 -6.2677986 -6.2676751 -6.2676751 -6.2676751 -6.2676751 -6.2676451 -6.2676451 -6.2676450 -6.2676450 -3.7845857 -3.7845857 -3.7845613 -3.7845613 -3.7845447 -3.7845447 -3.7845387 -3.7845387 -3.7845384 -3.7845383 -3.7845371 -3.7845370 -3.7845092 -3.7845092 -3.7845089 -3.7845089 -3.7826272 -3.7826272 -3.7826177 -3.7826177 -3.7825980 -3.7825980 -3.7825923 -3.7825923 -3.7825890 -3.7825890 -3.7825844 -3.7825844 -3.7825642 -3.7825642 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-0.5305599 -0.5295836 -0.5295836 -0.5293142 -0.5293142 -0.5138812 -0.5138812 -0.5130846 -0.5130846 0.0132424 0.0132424 0.0132840 0.0132840 0.0133933 0.0133933 0.0134036 0.0134036 0.0178005 0.0178005 0.0178392 0.0178392 0.0180060 0.0180060 0.0180205 0.0180205 0.0908518 0.0908518 0.0922122 0.0922122 0.0922273 0.0922273 0.0939176 0.0939176 0.0992416 0.0992416 0.0992762 0.0992763 0.1218760 0.1218760 0.1219009 0.1219009 0.1661788 0.1661789 0.1662457 0.1662457 0.1719071 0.1719071 0.1719453 0.1719453 0.1782016 0.1782016 0.1783701 0.1783701 0.1909063 0.1909063 0.1910630 0.1910630 0.2096635 0.2096635 0.2123352 0.2123352 0.2139791 0.2139791 0.2147195 0.2147196 0.2303519 0.2303519 0.2356278 0.2356278 0.2444788 0.2444788 0.2450477 0.2450477 0.2454320 0.2454320 0.2456802 0.2456802 0.2489187 0.2489187 0.2497832 0.2497832 0.2560173 0.2560173 0.2586542 0.2586542 0.2693898 0.2693898 0.2728055 0.2728055 0.2739779 0.2739779 0.2858948 0.2858948 0.2988128 0.2988128 0.2999682 0.2999683 0.3136095 0.3136095 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0.5379741 0.5379741 0.5385354 0.5385354 0.5416415 0.5416415 0.5608315 0.5608315 0.5690062 0.5690062 0.5829669 0.5829669 0.5839799 0.5839799 0.6019069 0.6019069 0.6022939 0.6022939 0.6138933 0.6138933 0.6149284 0.6149284 0.6330220 0.6330220 0.6334299 0.6334299 0.6781884 0.6781884 0.6851896 0.6851896 0.6895792 0.6895792 0.6896430 0.6896430 0.6952491 0.6952491 0.6952575 0.6952575 0.7569904 0.7569904 0.7570830 0.7570830 0.7652063 0.7652063 0.7687880 0.7687880 0.8036765 0.8036765 0.8109989 0.8109989 0.8141145 0.8141145 0.8166135 0.8166135 0.8921780 0.8921780 0.8926511 0.8926511 0.9031323 0.9031323 0.9033817 0.9033817 0.9042714 0.9042714 0.9069233 0.9069233 0.9101814 0.9101814 0.9102986 0.9102986 0.9288944 0.9288944 0.9382175 0.9382175 0.9427476 0.9427476 0.9632088 0.9632088 0.9658231 0.9658231 0.9866616 0.9866616 0.9883358 0.9883358 0.9887022 0.9887022 0.9898279 0.9898279 0.9903124 0.9903124 0.9951855 0.9951855 0.9955394 0.9955394 1.0199764 1.0199764 1.0238050 1.0238050 1.0240757 1.0240757 1.0280392 1.0280392 1.0367769 1.0367769 1.0385943 1.0385943 1.0437918 1.0437918 1.0493132 1.0493132 1.0498305 1.0498305 1.0573660 1.0573660 1.0604836 1.0604836 1.0637270 1.0637270 1.0656296 1.0656296 1.0657139 1.0657139 1.0693022 1.0693022 1.0792577 1.0792577 1.0818608 1.0818608 1.1062463 1.1062463 1.1133566 1.1133566 1.1183677 1.1183677 1.1183702 1.1183702 1.1297684 1.1297684 1.1392999 1.1392999 1.1426769 1.1426769 1.1483842 1.1483842 1.1504353 1.1504353 1.1523298 1.1523298 1.1595466 1.1595466 1.1652228 1.1652228 1.1764860 1.1764860 1.1796931 1.1796931 1.1956016 1.1956017 1.1963555 1.1963555 1.1981683 1.1981683 1.1993371 1.1993371 1.2045857 1.2045857 1.2050381 1.2050381 1.2078019 1.2078019 1.2103865 1.2103865 1.2119522 1.2119522 1.2147159 1.2147159 1.2154973 1.2154973 1.2156714 1.2156714 1.2212638 1.2212638 1.2371871 1.2371871 1.2383526 1.2383526 1.2433962 1.2433962 1.2561826 1.2561826 1.2773359 1.2773359 1.2878897 1.2878897 1.2886817 1.2886817 1.2978922 1.2978922 1.3048969 1.3048969 1.3146315 1.3146315 1.3246759 1.3246759 1.3376320 1.3376320 1.3453359 1.3453359 1.3555016 1.3555016 1.3707925 1.3707925 1.3710910 1.3710910 1.3728354 1.3728354 1.3976698 1.3976698 1.4004776 1.4004776 1.4092184 1.4092184 1.4239931 1.4239931 1.4248278 1.4248278 1.4328881 1.4328881 1.4330728 1.4330728 1.4418726 1.4418726 1.4483870 1.4483870 1.4670794 1.4670794 1.4689258 1.4689258 1.4850261 1.4850261 1.4969286 1.4969286 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.58011 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9708 5.049014.0395 1.0255 1.0255 1.0238 0.6614 1.2557 0.7415 1.2688 1.2693 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1818 5.8324 -3.0851 0.0969 -0.7294 13.9986 -3.6483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1461 0.1702 0.1384 0.2037 4.9521 0.4366 0.0409 0.2604 QXX QXY QYY QZZ UP TO R :VZZ001: -3.72718 0.00143 -3.77462 7.50180 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9708 5.048914.0395 1.0255 1.0255 1.0238 0.6616 1.2550 0.7413 1.2708 1.2711 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1818 5.8324 -3.0851 0.0969 -0.7294 13.9986 -3.6483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1461 0.1702 0.1384 0.2037 4.9520 0.4366 0.0409 0.2604 QXX QXY QYY QZZ UP TO R :VZZ002: -3.73586 -0.01968 -3.76539 7.50124 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3965 0.1503 0.0141 1.7732 1.7732 1.7280 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8792 5.2215 -0.5656 0.0052 -0.7858 0.0010 -0.7997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3455 0.1750 0.3406 0.1451 0.3171 0.0131 0.3057 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49937 -0.00050 3.49737 -6.99674 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9039 5.2284 -0.5906 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3110 0.1647 0.3035 0.1562 0.2919 0.0131 0.2904 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60025 3.70135 3.60491 -7.20516 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521646 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7254 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9039 5.2284 -0.5906 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3110 0.1647 0.3036 0.1562 0.2917 0.0131 0.2904 QXX QXY QYY QZZ UP TO R :VZZ005: 3.59996 -3.70200 3.60505 -7.20501 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440465 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7690 0.0205 0.0053 1.3354 1.3355 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7323 0.0124 -1.1115 0.0028 -1.6842 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2236 3.7566 0.2740 0.0177 0.4215 0.0048 0.3815 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15212 -0.00112 -6.15647 12.30859 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386177 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7155 0.0129 0.0030 1.2949 1.2950 1.1539 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6974 0.0230 -0.7584 0.0021 -1.4289 0.0005 -1.9482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0344 0.1880 3.6925 0.2613 0.0108 0.3868 0.0025 0.3982 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34849 -0.06652 -4.35184 8.70033 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386138 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7155 0.0129 0.0030 1.2956 1.2957 1.1539 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6974 0.0230 -0.7584 0.0021 -1.4289 0.0005 -1.9482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0344 0.1879 3.6925 0.2613 0.0108 0.3868 0.0025 0.3983 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34903 0.06558 -4.35113 8.70016 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479712 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7926 0.0280 0.0065 1.2530 1.2531 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7646 0.0255 -0.9536 0.0040 -1.6672 0.0010 -2.4081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2670 3.7671 0.2807 0.0240 0.4401 0.0055 0.3994 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36780 8.70261 3.36981 -6.73761 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479737 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7926 0.0280 0.0065 1.2531 1.2530 1.3553 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7646 0.0255 -0.9536 0.0040 -1.6672 0.0010 -2.4081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2671 3.7671 0.2806 0.0240 0.4401 0.0055 0.3994 QXX QXY QYY QZZ UP TO R :VZZ010: 3.37238 -8.70252 3.36680 -6.73918 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000014 :SUM : SUM OF EIGENVALUES = -721.051055934 :XSUM : SUM OF EIGENVALUES = -721.640493607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1834336973 Phidc= 93.9046538176 Eimp-TrlogGimp= -43.0030907455 Tr(Sigma*G)/2-Phidc= -50.7212201203 = 17.5317344437 sum_i Sigma_oo(i)*n(i)/2= 43.466689105 *n/2= 44.1370362937 :EORB -29.8235299645 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 281.496716480 0.000000000 0.000000000 281.496716480 :1S 001: 1S -5586.622010006 Ry :2S 001: 2S -975.813299417 Ry :2PP001: 2P* -934.593807571 Ry :2P 001: 2P -814.949114096 Ry :3S 001: 3S -227.532638433 Ry :3PP001: 3P* -209.094972274 Ry :3P 001: 3P -182.895526497 Ry :3DD001: 3D* -152.167291435 Ry :3D 001: 3D -146.506573041 Ry :4S 001: 4S -47.827862436 Ry :4PP001: 4P* -40.051663818 Ry :4P 001: 4P -33.855141385 Ry :4DD001: 4D* -21.123587779 Ry :4D 001: 4D -19.973416866 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 281.428660668 0.000000000 0.000000000 -281.428660668 :1S 002: 1S -5586.621965561 Ry :2S 002: 2S -975.813252652 Ry :2PP002: 2P* -934.593761360 Ry :2P 002: 2P -814.949067534 Ry :3S 002: 3S -227.532590479 Ry :3PP002: 3P* -209.094924202 Ry :3P 002: 3P -182.895478871 Ry :3DD002: 3D* -152.167243293 Ry :3D 002: 3D -146.506524958 Ry :4S 002: 4S -47.827831350 Ry :4PP002: 4P* -40.051633100 Ry :4P 002: 4P -33.855113598 Ry :4DD002: 4D* -21.123560849 Ry :4D 002: 4D -19.973390854 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.009945978 0.000000000 0.000000000 -0.009945978 :1S 003: 1S -1169.777587732 Ry :2S 003: 2S -157.388342810 Ry :2PP003: 2P* -143.126597321 Ry :2P 003: 2P -138.098588724 Ry :3S 003: 3S -23.387022633 Ry :3PP003: 3P* -18.208243761 Ry :3P 003: 3P -17.437475259 Ry :3DD003: 3D* -8.350647375 Ry :3D 003: 3D -8.216151296 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 114.411992915 0.000000000 0.000000000 114.411992915 :1S 004: 1S -1169.801691021 Ry :2S 004: 2S -157.412274048 Ry :2PP004: 2P* -143.150534444 Ry :2P 004: 2P -138.122523084 Ry :3S 004: 3S -23.411162508 Ry :3PP004: 3P* -18.232383438 Ry :3P 004: 3P -17.461621758 Ry :3DD004: 3D* -8.374771875 Ry :3D 004: 3D -8.240278241 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 114.412816329 0.000000000 0.000000000 -114.412816329 :1S 005: 1S -1169.801680218 Ry :2S 005: 2S -157.412262902 Ry :2PP005: 2P* -143.150523392 Ry :2P 005: 2P -138.122512017 Ry :3S 005: 3S -23.411149800 Ry :3PP005: 3P* -18.232370754 Ry :3P 005: 3P -17.461609041 Ry :3DD005: 3D* -8.374759277 Ry :3D 005: 3D -8.240265633 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.003468242 0.000000000 0.000000000 -0.003468242 :1S 006: 1S -36.581400365 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.565073355 0.000000000 0.000000000 -299.565073355 :1S 007: 1S -36.573994561 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.564076302 0.000000000 0.000000000 299.564076302 :1S 008: 1S -36.573974839 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.768033727 186.427717305 -186.357947165 24.850219970 :1S 009: 1S -36.597926201 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.765746691 186.396089993 186.386330721 24.850230912 :1S 010: 1S -36.597920120 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981615 :CINT Core integral, Spin Up atom 4 27.99981600 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.347660 0.000000 5496469.547753 5504161.895413 :RTO002: 2 7692.330158 0.000000 5496469.532423 5504161.862581 :RTO003: 3 163.732041 0.000000 72195.843811 72359.575852 :RTO004: 4 163.939215 0.000000 72195.837552 72359.776767 :RTO005: 5 163.939157 0.000000 72195.837618 72359.776775 :RTO006: 6 14.952949 0.000000 304.078946 319.031894 :RTO007: 7 15.123481 0.000000 304.083430 319.206911 :RTO008: 8 15.123431 0.000000 304.083410 319.206842 :RTO009: 9 14.997792 0.000000 304.067012 319.064804 :RTO010: 10 14.997766 0.000000 304.067026 319.064792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4030778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2317247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2316774 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5106673 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214830 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214616 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4404654 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3861774 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3861379 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4797120 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4797374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99785 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4078694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2292513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2292342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5111580 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5216164 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216299 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408053 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869252 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869377 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801201 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001209 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001391 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0004317 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0009801 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0010457 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007535 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0007167 :DIS : CHARGE DISTANCE ( 0.0018174 for atom 1 spin 1) 0.0008024 :BIG check (qbig,qrms,qtot) 0.606D-03 0.682D-03 0.802D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35298 DISTAN 2.547E-02 % :CHARG: CLM CHARGE /ATOM 82.13288 DISTAN 1.389E-03 % Step History 1 3.5000E-02 9.3566E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.4105E-01 1.0000E+00 1.0000E+00 3 9.8497E-02 5.9615E-01 7.8577E-01 1.0000E+00 4 1.3236E-01 3.3359E-01 3.7080E-01 1.0000E+00 5 2.0000E-01 5.6595E-01 6.0797E-01 1.0000E+00 6 2.0000E-01 1.0000E+00 6.0445E-01 1.0000E+00 :INFO : Number of Memory Steps 6 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.933141E+00 0.000000E+00 6.976677E-01 4.504885E+00 8.437313E+00 0.000000E+00 2 4.798746E-01 0.000000E+00 7.336397E-01 1.085103E+00 1.550587E+00 0.000000E+00 3 7.211665E-02 0.000000E+00 8.070148E-01 2.984464E-01 3.784454E-01 0.000000E+00 4 2.226095E-02 0.000000E+00 8.233701E-01 1.106412E-01 1.401230E-01 0.000000E+00 5 5.890197E-05 0.000000E+00 8.103262E-01 7.783146E-04 8.303353E-04 0.000000E+00 6 4.028385E-15 0.000000E+00 6.354335E-01 1.456645E-04 1.532231E-04 0.000000E+00 :INFO : / 0.125D+01 0.115D+01 :INFO : Ratio Explained 4.773E-05 Expected diagonalization 1.5469E-04 2.5000E-04 :INFO : Singular value 8.443E+00 Weight 1.000E+00 Projections 1.984E-01 2.178E-03 :INFO : Singular value 1.551E+00 Weight 1.000E+00 Projections -8.315E-02 -1.335E-02 :INFO : Singular value 3.780E-01 Weight 1.000E+00 Projections -1.430E-01 -1.049E-03 :INFO : Singular value 1.401E-01 Weight 1.000E+00 Projections 6.334E-02 -2.414E-02 :INFO : Singular value 8.307E-04 Weight 9.169E-01 Projections -2.242E-02 2.646E-01 :INFO : Singular value 1.532E-04 Weight 2.729E-01 Projections -4.727E-03 2.150E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 30.02 1.995E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 31.88 3.252E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.295D+00 0.200D+00 0.412D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 7.82 RED 0.721 PRED 0.604 NEXT 0.364 COND 1.20E+00 :INFOA : Angle MSEC to MSR1 Full 4.76 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.316E-03 |PRATT|= 1.464E-02 ANGLE= 25.7 DEGREES :DIRQ : |MSR1|= 3.928E-03 |PRATT|= 1.141E-02 ANGLE= 39.6 DEGREES :DIR : |MSR1|= 7.438E-03 |PRATT|= 1.856E-02 ANGLE= 31.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4078380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2295583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2295328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5109043 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5216261 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216069 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408288 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868297 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868355 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4800779 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4800811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.35257093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 98.109 0.000 0.000 -98.109 partial forces :FOR002: 2.ATOM 98.083 0.000 0.000 98.083 partial forces :FOR003: 3.ATOM 0.001 0.000 0.000 0.001 partial forces :FOR004: 4.ATOM 6.051 0.000 0.000 6.051 partial forces :FOR005: 5.ATOM 6.049 0.000 0.000 -6.049 partial forces :FOR006: 6.ATOM 0.008 0.000 0.000 -0.008 partial forces :FOR007: 7.ATOM 90.312 0.000 0.000 90.312 partial forces :FOR008: 8.ATOM 90.310 0.000 0.000 -90.310 partial forces :FOR009: 9.ATOM 80.946 -56.657 56.630 -11.631 partial forces :FOR010: 10.ATOM 80.941 -56.648 -56.631 -11.634 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -98.109 partial forces :FCA002: 2.ATOM 0.000 0.000 98.083 partial forces :FCA003: 3.ATOM 0.000 0.000 0.001 partial forces :FCA004: 4.ATOM 0.000 0.000 6.051 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.049 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.008 partial forces :FCA007: 7.ATOM 0.000 0.000 90.312 partial forces :FCA008: 8.ATOM 0.000 0.000 -90.310 partial forces :FCA009: 9.ATOM -56.657 56.630 -11.631 partial forces :FCA010: 10.ATOM -56.648 -56.631 -11.634 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -98.108978458 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 98.083018208 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.001356304 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.050838857 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.049256158 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.008336076 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.312044102 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -90.309746742 partial forces :FGL009: 9.ATOM -56.656629956 56.630100631 -11.631069350 partial forces :FGL010: 10.ATOM -56.648060455 -56.631015428 -11.634389561 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73134E-01 :EFG001: EFG = 7.45096 *10**21 V / m**2 V20 TOT/SRF= 6.45272 -0.01122 V22 TOT/SRF= 0.02402 0.00009 V22M TOT/SRF= 0.00144 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70146 0.00144 0.00000 -3.70142 0.00000 0.00000 0.00144 -3.74950 0.00000 0.00000 -3.74954 0.00000 0.00000 0.00000 7.45096 0.00000 0.00000 7.45096 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0300 0.0000 0.0300 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.7 :ETA001: ASYMM. ETA = 0.00646 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73151E-01 :EFG002: EFG = 7.45113 *10**21 V / m**2 V20 TOT/SRF= 6.45286 -0.01122 V22 TOT/SRF= 0.01499 0.00006 V22M TOT/SRF= -0.02017 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.71057 -0.02017 0.00000 -3.70043 0.00000 0.00000 -0.02017 -3.74055 0.00000 0.00000 -3.75069 0.00000 0.00000 0.00000 7.45113 0.00000 0.00000 7.45113 MAIN DIRECTIONS OF THE EFG 1.0000 0.5027 0.0000 -0.5027 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.7 :ETA002: ASYMM. ETA = 0.00675 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28553E+00 :EFG003: EFG = -7.04470 *10**21 V / m**2 V20 TOT/SRF= -6.10089 -0.04582 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00048 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.52335 -0.00048 0.00000 3.52346 0.00000 0.00000 -0.00048 3.52135 0.00000 0.00000 3.52124 0.00000 0.00000 0.00000 -7.04470 0.00000 0.00000 -7.04470 MAIN DIRECTIONS OF THE EFG 1.0000 0.2263 0.0000 -0.2263 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.8 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25939E+00 :EFG004: EFG = 7.34345 *10**21 V / m**2 V20 TOT/SRF= -6.27369 -0.04414 V22 TOT/SRF= -0.00237 -0.00000 V22M TOT/SRF= 3.72133 0.03125 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61975 3.72133 0.00000 -0.09922 0.00000 0.00000 3.72133 3.62449 0.00000 0.00000 7.34345 0.00000 0.00000 0.00000 -7.24423 0.00000 0.00000 -7.24423 MAIN DIRECTIONS OF THE EFG 1.0000 0.9994 0.0000 -0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97298 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25939E+00 :EFG005: EFG = 7.34404 *10**21 V / m**2 V20 TOT/SRF= -6.27362 -0.04414 V22 TOT/SRF= -0.00236 -0.00000 V22M TOT/SRF= -3.72196 -0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61971 -3.72196 0.00000 -0.09989 0.00000 0.00000 -3.72196 3.62444 0.00000 0.00000 7.34404 0.00000 0.00000 0.00000 -7.24415 0.00000 0.00000 -7.24415 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9994 0.0000 0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97280 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63217E+00 :EFG006: EFG = 13.48038 *10**21 V / m**2 V20 TOT/SRF= 11.67435 0.94700 V22 TOT/SRF= 0.00218 0.00004 V22M TOT/SRF= -0.00113 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.73801 -0.00113 0.00000 -6.73773 0.00000 0.00000 -0.00113 -6.74237 0.00000 0.00000 -6.74265 0.00000 0.00000 0.00000 13.48038 0.00000 0.00000 13.48038 MAIN DIRECTIONS OF THE EFG 1.0000 0.2443 0.0000 -0.2443 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.7 :ETA006: ASYMM. ETA = 0.00036 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67831E+00 :EFG007: EFG = 9.40005 *10**21 V / m**2 V20 TOT/SRF= 8.14068 0.58894 V22 TOT/SRF= 0.00174 0.00002 V22M TOT/SRF= -0.06692 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69828 -0.06692 0.00000 -4.63309 0.00000 0.00000 -0.06692 -4.70177 0.00000 0.00000 -4.76696 0.00000 0.00000 0.00000 9.40005 0.00000 0.00000 9.40005 MAIN DIRECTIONS OF THE EFG 1.0000 0.9743 0.0000 -0.9743 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01424 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67831E+00 :EFG008: EFG = 9.39990 *10**21 V / m**2 V20 TOT/SRF= 8.14056 0.58894 V22 TOT/SRF= 0.00104 0.00002 V22M TOT/SRF= 0.06597 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69892 0.06597 0.00000 -4.63397 0.00000 0.00000 0.06597 -4.70099 0.00000 0.00000 -4.76593 0.00000 0.00000 0.00000 9.39990 0.00000 0.00000 9.39990 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9844 0.0000 0.9844 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58587E+00 :EFG009: EFG = 13.21562 *10**21 V / m**2 V20 TOT/SRF= -6.30629 -0.44418 V22 TOT/SRF= -0.00103 -0.00003 V22M TOT/SRF= 9.57468 0.81629 V21 TOT/SRF= 0.28023 -0.02003 V21M TOT/SRF= -0.28007 0.02004 3.63991 9.57468 0.28023 13.21562 0.00000 0.00000 9.57468 3.64197 -0.28007 0.00000 -7.38969 0.00000 0.28023 -0.28007 -7.28188 0.00000 0.00000 -5.82592 MAIN DIRECTIONS OF THE EFG 0.9999 -0.1924 1.0000 1.0000 0.1924 -0.9999 0.0000 1.0000 0.3848 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11833 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58588E+00 :EFG010: EFG = 13.21629 *10**21 V / m**2 V20 TOT/SRF= -6.30766 -0.44420 V22 TOT/SRF= 0.00283 0.00002 V22M TOT/SRF= -9.57456 -0.81627 V21 TOT/SRF= 0.28029 -0.02003 V21M TOT/SRF= 0.28013 -0.02004 3.64456 -9.57456 0.28029 13.21629 0.00000 0.00000 -9.57456 3.63890 0.28013 0.00000 -5.82515 0.00000 0.28029 0.28013 -7.28346 0.00000 0.00000 -7.39114 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1921 -0.9997 1.0000 -0.1922 0.0000 0.3842 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11849 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 402.097250358 0.000000000 0.000000000 -402.097250358 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 402.055338708 0.000000000 0.000000000 402.055338708 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.002822680 0.000000000 0.000000000 -0.002822680 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.041443243 0.000000000 0.000000000 -110.041443243 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.061587921 0.000000000 0.000000000 110.061587921 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.002540661 0.000000000 0.000000000 0.002540661 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.576156816 0.000000000 0.000000000 389.576156816 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.599126040 0.000000000 0.000000000 -389.599126040 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 345.156728457 -242.692390352 242.607264871 -37.084847259 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 345.139767511 -242.663588180 -242.609921490 -37.098087337 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340386E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340386E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340324E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340324E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2999346E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2999346E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194692E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194692E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5194759E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5194759E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1037100E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1037100E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5380633E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5380633E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5381179E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5381179E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1383688E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1383688E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1387561E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1387561E-02 :DEN : DENSITY INTEGRAL = -143849.14575350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64313 -0.64313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50480 -0.64313 -0.86167 v5,v5c,v5x -1.50480 -0.64313 -0.86167 :VZERY:v0,v0c,v0x -0.08821 0.53766 -0.62587 v5,v5c,v5x -0.08821 0.53766 -0.62587 :VZERX:v0,v0c,v0x -0.08821 0.53766 -0.62587 v5,v5c,v5x -0.08821 0.53766 -0.62587 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3040 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1593 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 150 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6528 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3040 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 155 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1593 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6528 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 175 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 169 LOCAL ORBITAL :E1_0004: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 169 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9634 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 174 LOCAL ORBITAL :E1_0005: E( 1)= -0.5796 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 175 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 212 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 209 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6867 E(BOTTOM)= -1.782 E(TOP)= 0.408 1 2 211 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6867 E(BOTTOM)= -1.782 E(TOP)= 0.408 1 2 209 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2677568 -6.2677564 -6.2677320 -6.2677281 -6.2676040 :EIG00006: -6.2676040 -6.2675741 -6.2675740 -3.6566849 -3.6566618 :EIG00011: -3.6566321 -3.6566240 -3.6566213 -3.6566121 -3.6566114 :EIG00016: -3.6565931 -3.6553025 -3.6552985 -3.6552923 -3.6552902 :EIG00021: -3.6552835 -3.6552809 -3.6552760 -3.6552714 -3.6552647 :EIG00026: -3.6552564 -3.6552490 -3.6552447 -3.6552436 -3.6552406 :EIG00031: -3.6552329 -3.6552259 -3.6487610 -3.6487262 -3.6487003 :EIG00036: -3.6486923 -3.6486793 -3.6486611 -3.6486566 -3.6486470 :EIG00041: -3.6472285 -3.6472172 -3.6472071 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0.3143859 0.3143859 0.3169371 0.3169371 0.3282792 0.3282792 0.3316029 0.3316029 0.3316843 0.3316843 0.3618352 0.3618352 0.3623135 0.3623135 0.3660841 0.3660841 0.3665901 0.3665901 0.3679845 0.3679845 0.3681640 0.3681641 0.3712385 0.3712385 0.3725479 0.3725479 0.3755682 0.3755682 0.3758118 0.3758118 0.3770731 0.3770731 0.3779284 0.3779284 0.3810262 0.3810262 0.3826944 0.3826944 0.3886875 0.3886875 0.3913849 0.3913849 0.3914805 0.3914805 0.3964163 0.3964163 0.3976919 0.3976919 0.4034087 0.4034087 0.4035335 0.4035335 0.4078243 0.4078243 0.4130702 0.4130702 0.4149042 0.4149042 0.4156355 0.4156355 0.4189657 0.4189657 0.4192824 0.4192824 0.4234489 0.4234489 0.4248964 0.4248964 0.4249643 0.4249643 0.4284502 0.4284502 0.4299141 0.4299141 0.4307954 0.4307954 0.4340422 0.4340422 0.4348405 0.4348405 0.4360679 0.4360679 0.4397803 0.4397803 0.4457110 0.4457110 0.4781212 0.4781212 0.4876935 0.4876935 0.4988510 0.4988510 0.5078561 0.5078561 0.5300810 0.5300810 0.5307607 0.5307607 0.5327621 0.5327621 0.5381288 0.5381288 0.5386941 0.5386941 0.5416676 0.5416676 0.5608841 0.5608841 0.5690450 0.5690450 0.5830040 0.5830040 0.5840168 0.5840168 0.6019485 0.6019485 0.6023351 0.6023351 0.6139507 0.6139507 0.6149852 0.6149852 0.6330798 0.6330798 0.6334873 0.6334873 0.6782110 0.6782110 0.6852161 0.6852161 0.6897325 0.6897325 0.6897959 0.6897959 0.6953995 0.6953995 0.6954068 0.6954069 0.7569982 0.7569982 0.7570905 0.7570905 0.7652818 0.7652818 0.7688613 0.7688613 0.8036198 0.8036198 0.8109217 0.8109217 0.8140370 0.8140370 0.8165329 0.8165329 0.8921243 0.8921243 0.8925969 0.8925969 0.9031139 0.9031139 0.9033384 0.9033384 0.9042466 0.9042466 0.9068664 0.9068664 0.9101492 0.9101492 0.9102714 0.9102714 0.9288368 0.9288368 0.9382083 0.9382083 0.9426883 0.9426883 0.9631492 0.9631492 0.9657573 0.9657574 0.9866051 0.9866051 0.9884574 0.9884574 0.9888248 0.9888248 0.9899517 0.9899517 0.9904387 0.9904387 0.9951375 0.9951375 0.9954916 0.9954916 1.0199687 1.0199687 1.0237452 1.0237452 1.0240160 1.0240160 1.0280141 1.0280141 1.0367203 1.0367203 1.0385914 1.0385914 1.0437770 1.0437770 1.0492441 1.0492441 1.0497754 1.0497754 1.0573232 1.0573232 1.0604125 1.0604125 1.0636563 1.0636563 1.0655930 1.0655930 1.0656770 1.0656770 1.0692980 1.0692980 1.0792351 1.0792351 1.0818362 1.0818362 1.1061967 1.1061967 1.1133562 1.1133562 1.1183210 1.1183210 1.1183489 1.1183489 1.1297040 1.1297040 1.1392398 1.1392398 1.1426587 1.1426587 1.1483583 1.1483583 1.1504120 1.1504120 1.1523026 1.1523026 1.1595015 1.1595015 1.1651791 1.1651791 1.1764363 1.1764363 1.1796304 1.1796304 1.1955345 1.1955345 1.1962901 1.1962901 1.1981107 1.1981107 1.1992719 1.1992719 1.2045241 1.2045241 1.2049705 1.2049705 1.2077379 1.2077379 1.2103199 1.2103199 1.2118844 1.2118844 1.2146601 1.2146601 1.2154276 1.2154276 1.2156011 1.2156011 1.2212064 1.2212064 1.2371382 1.2371382 1.2382867 1.2382867 1.2433408 1.2433408 1.2561228 1.2561228 1.2772876 1.2772876 1.2878514 1.2878514 1.2886864 1.2886864 1.2978909 1.2978909 1.3049290 1.3049290 1.3146520 1.3146520 1.3246124 1.3246124 1.3375646 1.3375646 1.3452759 1.3452759 1.3554414 1.3554414 1.3707530 1.3707530 1.3710445 1.3710445 1.3728139 1.3728139 1.3976429 1.3976429 1.4004473 1.4004473 1.4091688 1.4091688 1.4240460 1.4240460 1.4248842 1.4248842 1.4329736 1.4329736 1.4331566 1.4331566 1.4418411 1.4418411 1.4483343 1.4483343 1.4670121 1.4670121 1.4688490 1.4688490 1.4849623 1.4849623 1.4968573 1.4968573 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.58140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230828 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9708 5.048114.0395 1.0255 1.0255 1.0238 0.6611 1.2554 0.7413 1.2687 1.2692 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1818 5.8324 -3.0850 0.0968 -0.7294 13.9986 -3.6485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1898 0.1384 0.2277 4.9513 0.4364 0.0409 0.2679 QXX QXY QYY QZZ UP TO R :VZZ001: -3.71550 0.00157 -3.76395 7.47945 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9708 5.048114.0395 1.0255 1.0255 1.0238 0.6614 1.2547 0.7412 1.2707 1.2710 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1818 5.8324 -3.0850 0.0969 -0.7294 13.9986 -3.6485 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1897 0.1384 0.2278 4.9513 0.4364 0.0409 0.2680 QXX QXY QYY QZZ UP TO R :VZZ002: -3.72459 -0.02076 -3.75440 7.47899 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511000 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0141 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7857 0.0010 -0.7997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3288 0.1750 0.3258 0.1452 0.3099 0.0131 0.3040 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49843 -0.00051 3.49643 -6.99486 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521572 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7254 0.0446 0.0337 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9040 5.2284 -0.5907 0.0060 -0.7470 0.0012 -0.7763 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.2978 0.1647 0.2913 0.1562 0.2869 0.0131 0.2917 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60144 3.70327 3.60623 -7.20767 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521659 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0337 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9040 5.2284 -0.5907 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.2977 0.1647 0.2915 0.1562 0.2868 0.0131 0.2918 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60128 -3.70389 3.60623 -7.20751 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440413 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7690 0.0205 0.0053 1.3354 1.3355 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1118 0.0028 -1.6843 0.0006 -2.6856 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2370 3.7566 0.2747 0.0177 0.4199 0.0048 0.3857 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15431 -0.00113 -6.15867 12.31299 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386770 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7161 0.0129 0.0030 1.2951 1.2952 1.1541 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0344 0.2153 3.6931 0.2555 0.0109 0.3876 0.0025 0.3971 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34651 -0.06645 -4.34961 8.69611 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386772 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7160 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0344 0.2153 3.6930 0.2555 0.0109 0.3876 0.0025 0.3971 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34693 0.06548 -4.34924 8.69617 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.480041 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7930 0.0280 0.0065 1.2530 1.2532 1.3554 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7645 0.0255 -0.9538 0.0040 -1.6673 0.0010 -2.4081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2775 3.7674 0.2860 0.0240 0.4377 0.0055 0.4005 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36931 8.70447 3.37150 -6.74081 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.480036 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7930 0.0280 0.0065 1.2532 1.2531 1.3554 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7645 0.0255 -0.9538 0.0040 -1.6673 0.0010 -2.4081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2777 3.7674 0.2862 0.0240 0.4377 0.0055 0.4005 QXX QXY QYY QZZ UP TO R :VZZ010: 3.37405 -8.70429 3.36825 -6.74231 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000019 :SUM : SUM OF EIGENVALUES = -721.070549217 :XSUM : SUM OF EIGENVALUES = -721.645929027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1779057615 Phidc= 93.9002535123 Eimp-TrlogGimp= -43.013898186 Tr(Sigma*G)/2-Phidc= -50.7223477508 = 17.5308230338 sum_i Sigma_oo(i)*n(i)/2= 43.4595650972 *n/2= 44.1326736502 :EORB -29.824192999 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 295.483982212 0.000000000 0.000000000 295.483982212 :1S 001: 1S -5586.622585702 Ry :2S 001: 2S -975.813825755 Ry :2PP001: 2P* -934.594344197 Ry :2P 001: 2P -814.949643893 Ry :3S 001: 3S -227.533077643 Ry :3PP001: 3P* -209.095418793 Ry :3P 001: 3P -182.895961316 Ry :3DD001: 3D* -152.167744454 Ry :3D 001: 3D -146.507022530 Ry :4S 001: 4S -47.828111050 Ry :4PP001: 4P* -40.051909913 Ry :4P 001: 4P -33.855360987 Ry :4DD001: 4D* -21.123799698 Ry :4D 001: 4D -19.973620249 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 295.449604278 0.000000000 0.000000000 -295.449604278 :1S 002: 1S -5586.622564010 Ry :2S 002: 2S -975.813800680 Ry :2PP002: 2P* -934.594319934 Ry :2P 002: 2P -814.949619111 Ry :3S 002: 3S -227.533048941 Ry :3PP002: 3P* -209.095390162 Ry :3P 002: 3P -182.895932842 Ry :3DD002: 3D* -152.167715958 Ry :3D 002: 3D -146.506994000 Ry :4S 002: 4S -47.828095492 Ry :4PP002: 4P* -40.051894702 Ry :4P 002: 4P -33.855348312 Ry :4DD002: 4D* -21.123787808 Ry :4D 002: 4D -19.973609155 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.002315679 0.000000000 0.000000000 0.002315679 :1S 003: 1S -1169.777870592 Ry :2S 003: 2S -157.388613453 Ry :2PP003: 2P* -143.126869523 Ry :2P 003: 2P -138.098860647 Ry :3S 003: 3S -23.387277445 Ry :3PP003: 3P* -18.208498308 Ry :3P 003: 3P -17.437729036 Ry :3DD003: 3D* -8.350900168 Ry :3D 003: 3D -8.216403808 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 116.099176388 0.000000000 0.000000000 116.099176388 :1S 004: 1S -1169.801797863 Ry :2S 004: 2S -157.412374331 Ry :2PP004: 2P* -143.150635895 Ry :2P 004: 2P -138.122624334 Ry :3S 004: 3S -23.411248030 Ry :3PP004: 3P* -18.232469068 Ry :3P 004: 3P -17.461706964 Ry :3DD004: 3D* -8.374857595 Ry :3D 004: 3D -8.240363816 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 116.115213136 0.000000000 0.000000000 -116.115213136 :1S 005: 1S -1169.801836745 Ry :2S 005: 2S -157.412409596 Ry :2PP005: 2P* -143.150671784 Ry :2P 005: 2P -138.122660117 Ry :3S 005: 3S -23.411276636 Ry :3PP005: 3P* -18.232497719 Ry :3P 005: 3P -17.461735434 Ry :3DD005: 3D* -8.374886221 Ry :3D 005: 3D -8.240392377 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.005041389 0.000000000 0.000000000 -0.005041389 :1S 006: 1S -36.581340301 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.460037401 0.000000000 0.000000000 -299.460037401 :1S 007: 1S -36.574362508 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.465477944 0.000000000 0.000000000 299.465477944 :1S 008: 1S -36.574356685 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.915330141 186.510108703 -186.445653646 25.142190275 :1S 009: 1S -36.598083948 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.909647843 186.481222884 186.466199635 25.144212568 :1S 010: 1S -36.598066051 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981600 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.403847 0.000000 5496469.793020 5504162.196867 :RTO002: 2 7692.386982 0.000000 5496469.782497 5504162.169479 :RTO003: 3 163.736717 0.000000 72195.845093 72359.581811 :RTO004: 4 163.939258 0.000000 72195.838358 72359.777617 :RTO005: 5 163.939844 0.000000 72195.838731 72359.778574 :RTO006: 6 14.952772 0.000000 304.078967 319.031738 :RTO007: 7 15.123972 0.000000 304.083611 319.207583 :RTO008: 8 15.124196 0.000000 304.083598 319.207794 :RTO009: 9 14.997985 0.000000 304.067235 319.065220 :RTO010: 10 14.997777 0.000000 304.067242 319.065019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.3996679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2308147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2308225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5213881 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214750 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4404129 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867698 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867719 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4800410 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4800364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99737 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4078380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2295583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2295328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5109043 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5216261 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216069 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408288 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868297 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868355 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4800779 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4800811 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001467 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000703 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0004683 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0000637 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000649 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0000969 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0000962 :DIS : CHARGE DISTANCE ( 0.0016534 for atom 1 spin 1) 0.0003850 :BIG check (qbig,qrms,qtot) 0.551D-03 0.478D-03 0.385D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35310 DISTAN 1.360E-02 % :CHARG: CLM CHARGE /ATOM 82.13283 DISTAN 9.465E-04 % Step History 1 3.5000E-02 9.3566E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.4105E-01 1.0000E+00 1.0000E+00 3 9.8497E-02 5.9615E-01 7.8577E-01 1.0000E+00 4 1.3236E-01 3.3359E-01 3.7080E-01 1.0000E+00 5 2.0000E-01 5.6595E-01 6.0797E-01 1.0000E+00 6 2.0000E-01 7.2116E-01 6.0445E-01 1.0000E+00 7 2.0000E-01 1.0000E+00 3.6418E-01 1.0000E+00 :INFO : Number of Memory Steps 7 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.613559E+00 0.000000E+00 7.097851E-01 3.981613E+00 7.565227E+00 0.000000E+00 2 1.475074E+00 0.000000E+00 7.469355E-01 2.580677E+00 4.068878E+00 0.000000E+00 3 8.325160E-02 0.000000E+00 8.239060E-01 3.189943E-01 4.168740E-01 0.000000E+00 4 1.716486E-02 0.000000E+00 8.288774E-01 1.059518E-01 1.248729E-01 0.000000E+00 5 3.913559E-03 0.000000E+00 7.657507E-01 7.397592E-04 1.622288E-02 0.000000E+00 6 1.619017E-14 0.000000E+00 7.231968E-01 1.443805E-04 7.877201E-04 0.000000E+00 7 5.322922E-05 0.000000E+00 5.945651E-01 1.187977E-02 1.532800E-04 0.000000E+00 :INFO : / 0.126D+01 0.110D+01 :INFO : Ratio Explained 4.802E-05 Expected diagonalization 3.7319E-04 2.5000E-04 :INFO : Singular value 7.567E+00 Weight 1.000E+00 Projections 1.635E-01 3.120E-03 :INFO : Singular value 4.070E+00 Weight 1.000E+00 Projections -9.668E-02 -3.041E-03 :INFO : Singular value 4.168E-01 Weight 1.000E+00 Projections -1.005E-01 -5.711E-04 :INFO : Singular value 1.249E-01 Weight 1.000E+00 Projections 2.625E-02 -7.832E-04 :INFO : Singular value 1.623E-02 Weight 9.998E-01 Projections 1.297E-02 3.842E-02 :INFO : Singular value 7.874E-04 Weight 9.084E-01 Projections 2.240E-03 -2.085E-01 :INFO : Singular value 1.533E-04 Weight 2.732E-01 Projections -1.549E-02 4.800E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 33.83 2.313E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 31.60 3.124E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.313D+00 0.200D+00 0.474D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 7.81 RED 0.594 PRED 0.364 NEXT 0.317 COND 9.22E-01 :INFOA : Angle MSEC to MSR1 Full 2.78 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.798E-03 |PRATT|= 7.812E-03 ANGLE= 34.5 DEGREES :DIRQ : |MSR1|= 3.478E-03 |PRATT|= 7.774E-03 ANGLE= 34.9 DEGREES :DIR : |MSR1|= 5.150E-03 |PRATT|= 1.102E-02 ANGLE= 34.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4046315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2296668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2296484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108716 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215690 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215837 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408685 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869177 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869287 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801979 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.35298411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 106.613 0.000 0.000 -106.613 partial forces :FOR002: 2.ATOM 106.606 0.000 0.000 106.606 partial forces :FOR003: 3.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR004: 4.ATOM 6.058 0.000 0.000 6.058 partial forces :FOR005: 5.ATOM 6.054 0.000 0.000 -6.054 partial forces :FOR006: 6.ATOM 0.003 0.000 0.000 -0.003 partial forces :FOR007: 7.ATOM 90.116 0.000 0.000 90.116 partial forces :FOR008: 8.ATOM 90.134 0.000 0.000 -90.134 partial forces :FOR009: 9.ATOM 80.332 -56.182 56.162 -11.943 partial forces :FOR010: 10.ATOM 80.321 -56.182 -56.144 -11.954 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -106.613 partial forces :FCA002: 2.ATOM 0.000 0.000 106.606 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.001 partial forces :FCA004: 4.ATOM 0.000 0.000 6.058 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.054 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.003 partial forces :FCA007: 7.ATOM 0.000 0.000 90.116 partial forces :FCA008: 8.ATOM 0.000 0.000 -90.134 partial forces :FCA009: 9.ATOM -56.182 56.162 -11.943 partial forces :FCA010: 10.ATOM -56.182 -56.144 -11.954 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -106.613268146 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 106.605734430 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.000507001 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.057733145 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.053625215 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.002500728 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 90.116119415 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -90.133648096 partial forces :FGL009: 9.ATOM -56.182281649 56.161611225 -11.942656984 partial forces :FGL010: 10.ATOM -56.182365296 -56.143721855 -11.953874769 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73118E-01 :EFG001: EFG = 7.44852 *10**21 V / m**2 V20 TOT/SRF= 6.45061 -0.01114 V22 TOT/SRF= 0.02404 0.00010 V22M TOT/SRF= 0.00137 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70022 0.00137 0.00000 -3.70018 0.00000 0.00000 0.00137 -3.74830 0.00000 0.00000 -3.74834 0.00000 0.00000 0.00000 7.44852 0.00000 0.00000 7.44852 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0285 0.0000 0.0285 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.6 :ETA001: ASYMM. ETA = 0.00647 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73129E-01 :EFG002: EFG = 7.44850 *10**21 V / m**2 V20 TOT/SRF= 6.45059 -0.01114 V22 TOT/SRF= 0.01492 0.00006 V22M TOT/SRF= -0.02019 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70933 -0.02019 0.00000 -3.69914 0.00000 0.00000 -0.02019 -3.73917 0.00000 0.00000 -3.74936 0.00000 0.00000 0.00000 7.44850 0.00000 0.00000 7.44850 MAIN DIRECTIONS OF THE EFG 1.0000 0.5045 0.0000 -0.5045 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.8 :ETA002: ASYMM. ETA = 0.00674 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28555E+00 :EFG003: EFG = -7.03401 *10**21 V / m**2 V20 TOT/SRF= -6.09163 -0.04583 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00050 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51801 -0.00050 0.00000 3.51813 0.00000 0.00000 -0.00050 3.51600 0.00000 0.00000 3.51588 0.00000 0.00000 0.00000 -7.03401 0.00000 0.00000 -7.03401 MAIN DIRECTIONS OF THE EFG 1.0000 0.2369 0.0000 -0.2369 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.3 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25934E+00 :EFG004: EFG = 7.35011 *10**21 V / m**2 V20 TOT/SRF= -6.27202 -0.04414 V22 TOT/SRF= -0.00243 -0.00000 V22M TOT/SRF= 3.72896 0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61872 3.72896 0.00000 -0.10780 0.00000 0.00000 3.72896 3.62358 0.00000 0.00000 7.35011 0.00000 0.00000 0.00000 -7.24231 0.00000 0.00000 -7.24231 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97067 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25935E+00 :EFG005: EFG = 7.35070 *10**21 V / m**2 V20 TOT/SRF= -6.27193 -0.04414 V22 TOT/SRF= -0.00245 -0.00000 V22M TOT/SRF= -3.72960 -0.03128 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61865 -3.72960 0.00000 -0.10850 0.00000 0.00000 -3.72960 3.62355 0.00000 0.00000 7.35070 0.00000 0.00000 0.00000 -7.24220 0.00000 0.00000 -7.24220 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97048 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63218E+00 :EFG006: EFG = 13.48958 *10**21 V / m**2 V20 TOT/SRF= 11.68232 0.94708 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00114 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74259 -0.00114 0.00000 -6.74231 0.00000 0.00000 -0.00114 -6.74699 0.00000 0.00000 -6.74727 0.00000 0.00000 0.00000 13.48958 0.00000 0.00000 13.48958 MAIN DIRECTIONS OF THE EFG 1.0000 0.2447 0.0000 -0.2447 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.8 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67831E+00 :EFG007: EFG = 9.40300 *10**21 V / m**2 V20 TOT/SRF= 8.14324 0.58897 V22 TOT/SRF= 0.00168 0.00003 V22M TOT/SRF= -0.06694 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69982 -0.06694 0.00000 -4.63454 0.00000 0.00000 -0.06694 -4.70318 0.00000 0.00000 -4.76846 0.00000 0.00000 0.00000 9.40300 0.00000 0.00000 9.40300 MAIN DIRECTIONS OF THE EFG 1.0000 0.9752 0.0000 -0.9752 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01424 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67831E+00 :EFG008: EFG = 9.40292 *10**21 V / m**2 V20 TOT/SRF= 8.14316 0.58897 V22 TOT/SRF= 0.00107 0.00001 V22M TOT/SRF= 0.06598 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.70039 0.06598 0.00000 -4.63547 0.00000 0.00000 0.06598 -4.70252 0.00000 0.00000 -4.76744 0.00000 0.00000 0.00000 9.40292 0.00000 0.00000 9.40292 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9840 0.0000 0.9840 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58593E+00 :EFG009: EFG = 13.23142 *10**21 V / m**2 V20 TOT/SRF= -6.32159 -0.44425 V22 TOT/SRF= -0.00109 -0.00002 V22M TOT/SRF= 9.58165 0.81638 V21 TOT/SRF= 0.28038 -0.02003 V21M TOT/SRF= -0.28024 0.02004 3.64868 9.58165 0.28038 13.23142 0.00000 0.00000 9.58165 3.65086 -0.28024 0.00000 -5.82528 0.00000 0.28038 -0.28024 -7.29954 0.00000 0.00000 -7.40613 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1901 1.0000 -0.9999 0.1901 0.0000 0.3803 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11948 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58594E+00 :EFG010: EFG = 13.23206 *10**21 V / m**2 V20 TOT/SRF= -6.32294 -0.44427 V22 TOT/SRF= 0.00286 0.00002 V22M TOT/SRF= -9.58151 -0.81637 V21 TOT/SRF= 0.28042 -0.02003 V21M TOT/SRF= 0.28027 -0.02004 3.65341 -9.58151 0.28042 13.23206 0.00000 0.00000 -9.58151 3.64769 0.28027 0.00000 -5.82450 0.00000 0.28042 0.28027 -7.30111 0.00000 0.00000 -7.40756 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1898 -0.9997 1.0000 -0.1899 0.0000 0.3797 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11964 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 401.913256213 0.000000000 0.000000000 -401.913256213 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 401.839001604 0.000000000 0.000000000 401.839001604 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.024338088 0.000000000 0.000000000 -0.024338088 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.933450095 0.000000000 0.000000000 -110.933450095 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.958881683 0.000000000 0.000000000 110.958881683 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.004673733 0.000000000 0.000000000 -0.004673733 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.179940488 0.000000000 0.000000000 389.179940488 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.168204412 0.000000000 0.000000000 -389.168204412 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.980437903 -242.568415558 242.472958547 -37.133955929 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.994506578 -242.553190231 -242.508506784 -37.131975648 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340967E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1340967E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340903E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1340903E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998747E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998747E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197487E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197487E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197577E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197577E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035583E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035583E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5371923E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5371923E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5372462E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5372462E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1380066E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1380066E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383920E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383920E-02 :DEN : DENSITY INTEGRAL = -143849.23772282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64310 -0.64310 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50479 -0.64310 -0.86169 v5,v5c,v5x -1.50479 -0.64310 -0.86169 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 :VZERX:v0,v0c,v0x -0.08819 0.53767 -0.62586 v5,v5c,v5x -0.08819 0.53767 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1593 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6527 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 152 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3040 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1593 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6527 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 141 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 149 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9387 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 177 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0004: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 176 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 176 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 170 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 213 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 210 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 211 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2676972 -6.2676969 -6.2676724 -6.2676686 -6.2675446 :EIG00006: -6.2675446 -6.2675147 -6.2675146 -3.6565896 -3.6565664 :EIG00011: -3.6565350 -3.6565285 -3.6565282 -3.6565173 -3.6565168 :EIG00016: -3.6564988 -3.6551999 -3.6551970 -3.6551928 -3.6551868 :EIG00021: -3.6551814 -3.6551800 -3.6551760 -3.6551721 -3.6551636 :EIG00026: -3.6551530 -3.6551484 -3.6551448 -3.6551438 -3.6551404 :EIG00031: -3.6551330 -3.6551252 -3.6486534 -3.6486183 -3.6485937 :EIG00036: -3.6485853 -3.6485712 -3.6485524 -3.6485502 -3.6485412 :EIG00041: -3.6471186 -3.6471073 -3.6470955 -3.6470907 -3.6470893 :EIG00046: -3.6470830 -3.6470813 -3.6470760 -3.6470754 -3.6470636 :EIG00051: -3.6470622 -3.6470593 -3.6470567 -3.6470483 -3.6470470 :EIG00056: -3.6470450 -3.6383101 -3.6383068 -3.6383042 -3.6382654 :EIG00061: -3.6382551 -3.6382497 -3.6382465 -3.6382425 -3.0931128 :EIG00066: -3.0930689 -3.0929925 -3.0929920 -3.0927070 -3.0926868 :EIG00071: -3.0926609 -3.0926606 -3.0907159 -3.0907069 -3.0906845 :EIG00076: -3.0906785 -3.0906745 -3.0906691 -3.0906460 -3.0906364 :EIG00081: -3.0897010 -3.0896799 -3.0896767 -3.0896651 -3.0896621 :EIG00086: -3.0896399 -3.0896317 -3.0896261 -1.9110210 -1.9110065 :EIG00091: -1.9074890 -1.9074721 -1.9066516 -1.9066516 -1.9066399 :EIG00096: -1.9066399 -1.8842272 -1.8842247 -1.8815637 -1.8815637 :EIG00101: -0.8499816 -0.8482734 -0.8393328 -0.8367756 -0.7925485 :EIG00106: -0.7925455 -0.7812372 -0.7812315 -0.7610201 -0.7609500 :EIG00111: -0.7584385 -0.7584155 -0.7538413 -0.7537764 -0.7530041 :EIG00116: -0.7527169 -0.7411644 -0.7410893 -0.7410833 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0.2349830 0.2500156 0.2500330 :EIG00201: 0.2603347 0.2656070 0.2657312 0.2687950 0.2705077 :EIG00206: 0.2819428 0.3076319 0.3089051 0.3125324 0.3126656 :EIG00211: 0.3158161 0.3263145 0.3307116 0.3307130 0.3626299 :EIG00216: 0.3631999 0.3664884 0.3670844 0.3693254 0.3696103 :EIG00221: 0.3713146 0.3741241 0.3766461 0.3771883 0.3785291 :EIG00226: 0.3787448 0.3826437 0.3846362 0.3891432 0.3923686 :EIG00231: 0.3925652 0.3964446 0.3987556 0.4036756 0.4042176 :EIG00236: 0.4086973 0.4137809 0.4154922 0.4157433 0.4195404 :EIG00241: 0.4204297 0.4232525 0.4239323 0.4248205 0.4299038 :EIG00246: 0.4316383 0.4320362 0.4346478 0.4358329 0.4367710 :EIG00251: 0.4396315 0.4456882 0.4857593 0.4911640 0.4967564 :EIG00256: 0.4995712 0.5297098 0.5298964 0.5337165 0.5339172 :EIG00261: 0.5451597 0.5461475 0.5541516 0.5549969 0.6003996 :EIG00266: 0.6013947 0.6022054 0.6032793 0.6168247 0.6174203 :EIG00271: 0.6201086 0.6206254 0.6722679 0.6792181 0.6848108 :EIG00276: 0.6849187 0.6919901 0.6920294 0.7505429 0.7506280 :EIG00281: 0.7602220 0.7640763 0.8035023 0.8108948 0.8140033 :EIG00286: 0.8164716 0.8916886 0.8921533 0.9028135 0.9035961 :EIG00291: 0.9042213 0.9063261 0.9071196 0.9071580 0.9287322 :EIG00296: 0.9381780 0.9427195 0.9631262 0.9656967 0.9844952 :EIG00301: 0.9848815 0.9861162 0.9865972 0.9866251 0.9951468 :EIG00306: 0.9955047 1.0200293 1.0234780 1.0237430 1.0278129 :EIG00311: 1.0366749 1.0384667 1.0437226 1.0490567 1.0501994 :EIG00316: 1.0570722 1.0601539 1.0631772 1.0655379 1.0656567 :EIG00321: 1.0690133 1.0790222 1.0816654 1.1062381 1.1130860 :EIG00326: 1.1183155 1.1183692 1.1297672 1.1395112 1.1426556 :EIG00331: 1.1495218 1.1501101 1.1503522 1.1594810 1.1650054 :EIG00336: 1.1762961 1.1794168 1.1955349 1.1963221 1.1978449 :EIG00341: 1.1992439 1.2044661 1.2048961 1.2075946 1.2102796 :EIG00346: 1.2117899 1.2145956 1.2153855 1.2155756 1.2209906 :EIG00351: 1.2370712 1.2382276 1.2433050 1.2560727 1.2773001 :EIG00356: 1.2879647 1.2886904 1.2979055 1.3049454 1.3146694 :EIG00361: 1.3245457 1.3375507 1.3452928 1.3555383 1.3707101 :EIG00366: 1.3710079 1.3728162 1.3984017 1.4011039 1.4091147 :EIG00371: 1.4240315 1.4248303 1.4330610 1.4332626 1.4423362 :EIG00376: 1.4488757 1.4675525 1.4696155 1.4848634 1.4967024 :EIG00381: 1.5099905 1.5128567 1.5135904 1.5213826 1.5435434 :EIG00386: 1.5547525 1.5633348 1.5699809 1.5699884 1.5763648 :EIG00391: 1.5889837 1.5941696 1.5977289 1.5995859 1.6010456 :EIG00396: 1.6042881 1.6050047 1.6075319 1.6135299 1.6178526 :EIG00401: 1.6215806 1.6224042 1.6359898 1.6379899 1.6570228 :EIG00406: 1.6688237 1.6738893 1.6756413 1.6860548 1.6882526 :EIG00411: 1.6941279 1.7052632 1.7164085 1.7221977 1.7254348 :EIG00416: 1.7537461 1.8037586 1.8080525 1.8097643 1.8100633 :EIG00421: 1.8341776 1.8371811 1.8391132 1.8426400 1.8519779 :EIG00426: 1.8603560 1.8613280 1.8626766 1.8769430 1.8794012 :EIG00431: 1.8830642 1.8844498 1.9103731 1.9330624 1.9474691 :EIG00436: 1.9507903 1.9550949 1.9574699 1.9688104 1.9757817 :EIG00441: 1.9762384 1.9847216 1.9873587 1.9936669 1.9943967 :EIG00446: 1.9992979 2.0054198 2.0093661 2.0205914 2.0236712 :EIG00451: 2.0251636 2.0261968 2.0382529 2.0396955 2.0423863 :EIG00456: 2.0528450 2.0583739 2.0599936 2.0696509 2.0697083 :EIG00461: 2.0754639 2.0787707 2.0839529 2.0861370 2.0894210 :EIG00466: 2.0895040 2.0905692 2.0929807 2.0979877 2.1079964 :EIG00471: 2.1233251 2.1237117 2.1306283 2.1399674 2.1400215 :EIG00476: 2.1469297 2.1538114 2.1592412 2.1669278 2.1680427 :EIG00481: 2.1694179 2.1729718 2.1793316 2.1806637 2.2103273 :EIG00486: 2.2125737 2.2319875 2.2402508 2.2460250 2.2538291 :EIG00491: 2.2580809 2.2651601 2.2694629 2.2713639 2.2793160 :EIG00496: 2.2796351 2.2860480 2.2945103 2.3007475 2.3065061 :EIG00501: 2.3122939 2.3151185 2.3195236 2.3209806 2.3223117 :EIG00506: 2.3245740 2.3362073 2.3407044 2.3426932 2.3444173 :EIG00511: 2.3527060 2.3560315 2.3604051 2.3633828 2.3730020 :EIG00516: 2.3753986 2.3867131 2.3885367 2.3942425 2.3986767 :EIG00521: 2.4012923 2.4127247 2.4149198 2.4207313 2.4222394 :EIG00526: 2.4295990 2.4325083 2.4356590 2.4422048 2.4444730 :EIG00531: 2.4605068 2.4609979 2.4622997 2.4702129 2.4729822 :EIG00536: 2.4803251 2.4817702 2.4844320 2.4866200 2.4907354 :EIG00541: 2.4942570 2.4968360 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2676972 -6.2676972 -6.2676969 -6.2676969 -6.2676724 -6.2676724 -6.2676686 -6.2676686 -6.2675446 -6.2675446 -6.2675446 -6.2675446 -6.2675147 -6.2675147 -6.2675146 -6.2675146 -3.7847033 -3.7847033 -3.7846729 -3.7846729 -3.7846699 -3.7846699 -3.7846681 -3.7846681 -3.7846541 -3.7846541 -3.7846537 -3.7846537 -3.7846363 -3.7846363 -3.7846362 -3.7846362 -3.7826708 -3.7826708 -3.7826587 -3.7826587 -3.7826567 -3.7826567 -3.7826406 -3.7826406 -3.7826337 -3.7826337 -3.7826319 -3.7826318 -3.7826212 -3.7826212 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0.5381809 0.5381809 0.5387465 0.5387465 0.5417036 0.5417036 0.5609177 0.5609177 0.5690801 0.5690801 0.5830595 0.5830595 0.5840730 0.5840730 0.6019993 0.6019993 0.6023859 0.6023859 0.6140074 0.6140074 0.6150422 0.6150422 0.6331299 0.6331299 0.6335376 0.6335376 0.6782464 0.6782464 0.6852567 0.6852567 0.6897994 0.6897994 0.6898627 0.6898627 0.6954680 0.6954680 0.6954749 0.6954749 0.7570322 0.7570323 0.7571247 0.7571247 0.7653286 0.7653286 0.7689065 0.7689065 0.8036194 0.8036194 0.8108925 0.8108925 0.8140081 0.8140081 0.8165238 0.8165238 0.8921167 0.8921167 0.8925893 0.8925893 0.9031278 0.9031278 0.9033390 0.9033390 0.9042577 0.9042577 0.9068564 0.9068564 0.9101563 0.9101563 0.9102811 0.9102811 0.9288284 0.9288284 0.9382245 0.9382245 0.9426808 0.9426808 0.9631433 0.9631433 0.9657517 0.9657517 0.9866055 0.9866055 0.9885238 0.9885238 0.9888921 0.9888921 0.9900191 0.9900191 0.9905078 0.9905078 0.9951325 0.9951325 0.9954867 0.9954867 1.0199863 1.0199863 1.0237321 1.0237321 1.0240030 1.0240030 1.0280173 1.0280173 1.0366989 1.0366989 1.0386155 1.0386155 1.0437866 1.0437866 1.0492199 1.0492199 1.0497580 1.0497580 1.0573202 1.0573202 1.0603817 1.0603817 1.0636245 1.0636245 1.0656037 1.0656037 1.0656882 1.0656882 1.0693092 1.0693092 1.0792605 1.0792605 1.0818640 1.0818640 1.1061994 1.1061994 1.1133757 1.1133757 1.1183311 1.1183311 1.1183498 1.1183498 1.1296801 1.1296801 1.1392255 1.1392255 1.1426812 1.1426812 1.1483887 1.1483887 1.1504443 1.1504443 1.1523305 1.1523305 1.1594903 1.1594903 1.1651823 1.1651823 1.1764222 1.1764222 1.1796141 1.1796141 1.1955233 1.1955233 1.1962754 1.1962754 1.1981167 1.1981167 1.1992690 1.1992690 1.2045048 1.2045048 1.2049379 1.2049379 1.2077108 1.2077108 1.2102879 1.2102879 1.2118494 1.2118494 1.2146538 1.2146538 1.2154099 1.2154099 1.2155843 1.2155843 1.2211974 1.2211974 1.2371410 1.2371410 1.2382863 1.2382863 1.2433530 1.2433530 1.2561150 1.2561150 1.2772894 1.2772894 1.2878580 1.2878580 1.2887066 1.2887066 1.2979088 1.2979088 1.3049526 1.3049526 1.3146869 1.3146869 1.3246132 1.3246132 1.3375600 1.3375600 1.3452734 1.3452734 1.3554395 1.3554395 1.3707616 1.3707616 1.3710524 1.3710524 1.3728151 1.3728151 1.3976441 1.3976441 1.4004480 1.4004480 1.4091776 1.4091776 1.4240953 1.4240953 1.4249350 1.4249350 1.4330324 1.4330324 1.4332148 1.4332148 1.4418472 1.4418472 1.4483330 1.4483330 1.4670061 1.4670061 1.4688417 1.4688417 1.4849563 1.4849563 1.4968501 1.4968501 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.58416 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9708 5.047514.0395 1.0255 1.0255 1.0238 0.6612 1.2549 0.7412 1.2687 1.2691 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1817 5.8324 -3.0849 0.0969 -0.7293 13.9986 -3.6484 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1650 0.1384 0.2052 4.9506 0.4388 0.0409 0.2585 QXX QXY QYY QZZ UP TO R :VZZ001: -3.69029 0.00166 -3.73874 7.42903 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9708 5.047514.0395 1.0255 1.0255 1.0238 0.6615 1.2542 0.7410 1.2706 1.2709 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1817 5.8324 -3.0849 0.0969 -0.7293 13.9986 -3.6484 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1648 0.1384 0.2052 4.9506 0.4388 0.0409 0.2585 QXX QXY QYY QZZ UP TO R :VZZ002: -3.69916 -0.02057 -3.72944 7.42860 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3967 0.1504 0.0142 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3449 0.1750 0.3408 0.1452 0.3156 0.0131 0.3038 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49793 -0.00048 3.49593 -6.99387 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7254 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2284 -0.5907 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3108 0.1647 0.3030 0.1562 0.2905 0.0131 0.2893 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60146 3.70537 3.60617 -7.20763 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521733 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9040 5.2285 -0.5907 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3108 0.1647 0.3032 0.1562 0.2906 0.0131 0.2893 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60119 -3.70595 3.60624 -7.20743 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440793 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7694 0.0205 0.0053 1.3356 1.3357 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1118 0.0028 -1.6843 0.0006 -2.6856 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2201 3.7570 0.2739 0.0177 0.4204 0.0048 0.3812 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15783 -0.00114 -6.16218 12.32001 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386769 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7161 0.0129 0.0030 1.2951 1.2952 1.1541 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1901 3.6931 0.2602 0.0109 0.3853 0.0025 0.3970 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34614 -0.06646 -4.34951 8.69565 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386740 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7160 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1899 3.6931 0.2600 0.0109 0.3852 0.0025 0.3968 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34676 0.06552 -4.34880 8.69556 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.480048 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7930 0.0280 0.0065 1.2530 1.2532 1.3555 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2641 3.7675 0.2801 0.0240 0.4433 0.0055 0.4032 QXX QXY QYY QZZ UP TO R :VZZ009: 3.37163 8.70350 3.37374 -6.74538 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.480068 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7930 0.0280 0.0065 1.2531 1.2530 1.3555 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2643 3.7675 0.2802 0.0240 0.4433 0.0055 0.4032 QXX QXY QYY QZZ UP TO R :VZZ010: 3.37636 -8.70340 3.37063 -6.74699 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000014 :SUM : SUM OF EIGENVALUES = -721.042116954 :XSUM : SUM OF EIGENVALUES = -721.621260299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1872686512 Phidc= 93.9041030322 Eimp-TrlogGimp= -43.0001223296 Tr(Sigma*G)/2-Phidc= -50.716834381 = 17.5327636715 sum_i Sigma_oo(i)*n(i)/2= 43.4672686864 *n/2= 44.139368532 :EORB -29.8209511971 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 295.308392265 0.000000000 0.000000000 295.308392265 :1S 001: 1S -5586.622306173 Ry :2S 001: 2S -975.813554400 Ry :2PP001: 2P* -934.594069744 Ry :2P 001: 2P -814.949371326 Ry :3S 001: 3S -227.532848951 Ry :3PP001: 3P* -209.095186276 Ry :3P 001: 3P -182.895735198 Ry :3DD001: 3D* -152.167507616 Ry :3D 001: 3D -146.506787571 Ry :4S 001: 4S -47.827980385 Ry :4PP001: 4P* -40.051779819 Ry :4P 001: 4P -33.855241390 Ry :4DD001: 4D* -21.123681206 Ry :4D 001: 4D -19.973504801 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 295.255450543 0.000000000 0.000000000 -295.255450543 :1S 002: 1S -5586.622310882 Ry :2S 002: 2S -975.813555432 Ry :2PP002: 2P* -934.594071644 Ry :2P 002: 2P -814.949372665 Ry :3S 002: 3S -227.532844386 Ry :3PP002: 3P* -209.095182024 Ry :3P 002: 3P -182.895730627 Ry :3DD002: 3D* -152.167503721 Ry :3D 002: 3D -146.506783524 Ry :4S 002: 4S -47.827978512 Ry :4PP002: 4P* -40.051778140 Ry :4P 002: 4P -33.855240736 Ry :4DD002: 4D* -21.123680967 Ry :4D 002: 4D -19.973504892 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.019096528 0.000000000 0.000000000 0.019096528 :1S 003: 1S -1169.777789305 Ry :2S 003: 2S -157.388546049 Ry :2PP003: 2P* -143.126799496 Ry :2P 003: 2P -138.098791065 Ry :3S 003: 3S -23.387239619 Ry :3PP003: 3P* -18.208460122 Ry :3P 003: 3P -17.437691520 Ry :3DD003: 3D* -8.350861308 Ry :3D 003: 3D -8.216365184 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.009263767 0.000000000 0.000000000 117.009263767 :1S 004: 1S -1169.801903947 Ry :2S 004: 2S -157.412476366 Ry :2PP004: 2P* -143.150738618 Ry :2P 004: 2P -138.122726939 Ry :3S 004: 3S -23.411341732 Ry :3PP004: 3P* -18.232562793 Ry :3P 004: 3P -17.461800423 Ry :3DD004: 3D* -8.374951182 Ry :3D 004: 3D -8.240457308 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.027848490 0.000000000 0.000000000 -117.027848490 :1S 005: 1S -1169.801876969 Ry :2S 005: 2S -157.412451280 Ry :2PP005: 2P* -143.150713201 Ry :2P 005: 2P -138.122701578 Ry :3S 005: 3S -23.411320089 Ry :3PP005: 3P* -18.232541121 Ry :3P 005: 3P -17.461778841 Ry :3DD005: 3D* -8.374929512 Ry :3D 005: 3D -8.240435670 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.003378975 0.000000000 0.000000000 -0.003378975 :1S 006: 1S -36.581315415 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.384921679 0.000000000 0.000000000 -299.384921679 :1S 007: 1S -36.574256810 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.384033085 0.000000000 0.000000000 299.384033085 :1S 008: 1S -36.574241022 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.939214707 186.524271071 -186.458114898 25.196332661 :1S 009: 1S -36.597939858 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.939452756 186.497522177 186.485265067 25.195907627 :1S 010: 1S -36.597930926 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.398544 0.000000 5496469.689544 5504162.088088 :RTO002: 2 7692.389733 0.000000 5496469.689840 5504162.079572 :RTO003: 3 163.737765 0.000000 72195.843609 72359.581374 :RTO004: 4 163.941001 0.000000 72195.838843 72359.779844 :RTO005: 5 163.940959 0.000000 72195.838655 72359.779614 :RTO006: 6 14.952716 0.000000 304.078962 319.031678 :RTO007: 7 15.123658 0.000000 304.083542 319.207200 :RTO008: 8 15.123688 0.000000 304.083520 319.207209 :RTO009: 9 14.997686 0.000000 304.067229 319.064915 :RTO010: 10 14.997628 0.000000 304.067244 319.064871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4016213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2302189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2302047 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5109140 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214821 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215492 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4407925 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867690 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867401 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4800482 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4800685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99724 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4046315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2296668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2296484 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108716 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215690 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215837 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408685 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869177 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869287 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801979 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007057 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001266 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000594 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000387 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0000764 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001927 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002411 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001430 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001198 :DIS : CHARGE DISTANCE ( 0.0007529 for atom 1 spin 1) 0.0002266 :BIG check (qbig,qrms,qtot) 0.251D-03 0.229D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35315 DISTAN 5.980E-03 % :CHARG: CLM CHARGE /ATOM 82.13285 DISTAN 4.200E-04 % Step History 1 3.5000E-02 9.3566E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.4105E-01 1.0000E+00 1.0000E+00 3 9.8497E-02 5.9615E-01 7.8577E-01 1.0000E+00 4 1.3236E-01 3.3359E-01 3.7080E-01 1.0000E+00 5 2.0000E-01 5.6595E-01 6.0797E-01 1.0000E+00 6 2.0000E-01 7.2116E-01 6.0445E-01 1.0000E+00 7 2.0000E-01 5.9399E-01 3.6418E-01 1.0000E+00 8 2.0000E-01 1.0000E+00 3.1672E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.394912E+00 0.000000E+00 7.190082E-01 4.813692E+00 9.202760E+00 0.000000E+00 2 1.312180E+00 0.000000E+00 7.552588E-01 2.542843E+00 3.847359E+00 0.000000E+00 3 1.211306E-01 0.000000E+00 8.307684E-01 3.871377E-01 5.120177E-01 0.000000E+00 4 4.644769E-02 0.000000E+00 8.341003E-01 1.885431E-01 2.431334E-01 0.000000E+00 5 1.013648E-02 0.000000E+00 7.829838E-01 6.226992E-02 7.372901E-02 0.000000E+00 6 9.470398E-04 0.000000E+00 7.324823E-01 5.206872E-03 6.436137E-03 0.000000E+00 7 1.252868E-14 0.000000E+00 6.313793E-01 2.125545E-04 2.181962E-04 0.000000E+00 8 2.330787E-05 0.000000E+00 5.997958E-01 9.502822E-05 1.229557E-04 0.000000E+00 :INFO : / 0.126D+01 0.110D+01 :INFO : Ratio Explained 3.705E-05 Expected diagonalization 2.1522E-04 1.2697E-03 :INFO : Singular value 9.205E+00 Weight 1.000E+00 Projections 5.673E-03 9.269E-04 :INFO : Singular value 3.851E+00 Weight 1.000E+00 Projections -3.247E-03 -7.139E-04 :INFO : Singular value 5.120E-01 Weight 1.000E+00 Projections 1.658E-03 -4.393E-04 :INFO : Singular value 2.430E-01 Weight 1.000E+00 Projections 3.333E-03 3.588E-03 :INFO : Singular value 7.372E-02 Weight 9.997E-01 Projections -9.047E-03 5.737E-03 :INFO : Singular value 6.436E-03 Weight 9.625E-01 Projections 3.183E-03 1.284E-02 :INFO : Singular value 2.190E-04 Weight 2.889E-02 Projections 6.358E-03 4.485E-03 :INFO : Singular value 1.225E-04 Weight 9.220E-03 Projections -6.911E-03 2.087E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 50.96 2.364E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 51.08 3.109E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.323D+00 0.200D+00 0.205D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.82 RED 0.442 PRED 0.317 NEXT 0.731 COND 1.15E+00 :INFOA : Angle MSEC to MSR1 Full 9.29 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.782E-04 |PRATT|= 3.438E-03 ANGLE= 37.3 DEGREES :DIRQ : |MSR1|= 1.049E-03 |PRATT|= 3.449E-03 ANGLE= 33.7 DEGREES :DIR : |MSR1|= 1.434E-03 |PRATT|= 4.870E-03 ANGLE= 35.5 DEGREES :MIX : MSR1 REGULARIZATION: 1.27E-03 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4041462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2296908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5109063 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215458 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215806 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408958 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869164 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869178 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801990 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.34778921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 106.605 0.000 0.000 -106.605 partial forces :FOR002: 2.ATOM 106.584 0.000 0.000 106.584 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 6.076 0.000 0.000 6.076 partial forces :FOR005: 5.ATOM 6.069 0.000 0.000 -6.069 partial forces :FOR006: 6.ATOM 0.008 0.000 0.000 -0.008 partial forces :FOR007: 7.ATOM 89.795 0.000 0.000 89.795 partial forces :FOR008: 8.ATOM 89.784 0.000 0.000 -89.784 partial forces :FOR009: 9.ATOM 80.132 -56.044 56.015 -11.938 partial forces :FOR010: 10.ATOM 80.146 -56.056 -56.023 -11.936 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -106.605 partial forces :FCA002: 2.ATOM 0.000 0.000 106.584 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.005 partial forces :FCA004: 4.ATOM 0.000 0.000 6.076 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.069 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.008 partial forces :FCA007: 7.ATOM 0.000 0.000 89.795 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.784 partial forces :FCA009: 9.ATOM -56.044 56.015 -11.938 partial forces :FCA010: 10.ATOM -56.056 -56.023 -11.936 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -106.604863948 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 106.583551061 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.005241560 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.075813672 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.068966807 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.008052708 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.795018809 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.784171327 partial forces :FGL009: 9.ATOM -56.044144487 56.014843649 -11.937623268 partial forces :FGL010: 10.ATOM -56.055668054 -56.023241717 -11.936068021 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73107E-01 :EFG001: EFG = 7.42424 *10**21 V / m**2 V20 TOT/SRF= 6.42958 -0.01128 V22 TOT/SRF= 0.02416 0.00010 V22M TOT/SRF= 0.00148 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.68796 0.00148 0.00000 -3.68791 0.00000 0.00000 0.00148 -3.73628 0.00000 0.00000 -3.73632 0.00000 0.00000 0.00000 7.42424 0.00000 0.00000 7.42424 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0306 0.0000 0.0306 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.8 :ETA001: ASYMM. ETA = 0.00652 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73120E-01 :EFG002: EFG = 7.42412 *10**21 V / m**2 V20 TOT/SRF= 6.42948 -0.01128 V22 TOT/SRF= 0.01500 0.00005 V22M TOT/SRF= -0.02043 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69706 -0.02043 0.00000 -3.68672 0.00000 0.00000 -0.02043 -3.72706 0.00000 0.00000 -3.73741 0.00000 0.00000 0.00000 7.42412 0.00000 0.00000 7.42412 MAIN DIRECTIONS OF THE EFG 1.0000 0.5064 0.0000 -0.5064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.9 :ETA002: ASYMM. ETA = 0.00683 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28558E+00 :EFG003: EFG = -7.03345 *10**21 V / m**2 V20 TOT/SRF= -6.09115 -0.04581 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00050 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51773 -0.00050 0.00000 3.51785 0.00000 0.00000 -0.00050 3.51572 0.00000 0.00000 3.51560 0.00000 0.00000 0.00000 -7.03345 0.00000 0.00000 -7.03345 MAIN DIRECTIONS OF THE EFG 1.0000 0.2355 0.0000 -0.2355 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.3 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25932E+00 :EFG004: EFG = 7.35112 *10**21 V / m**2 V20 TOT/SRF= -6.27213 -0.04414 V22 TOT/SRF= -0.00242 -0.00000 V22M TOT/SRF= 3.72990 0.03128 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61880 3.72990 0.00000 -0.10869 0.00000 0.00000 3.72990 3.62364 0.00000 0.00000 7.35112 0.00000 0.00000 0.00000 -7.24243 0.00000 0.00000 -7.24243 MAIN DIRECTIONS OF THE EFG 1.0000 0.9994 0.0000 -0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97043 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25934E+00 :EFG005: EFG = 7.35168 *10**21 V / m**2 V20 TOT/SRF= -6.27201 -0.04414 V22 TOT/SRF= -0.00248 -0.00000 V22M TOT/SRF= -3.73053 -0.03129 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61867 -3.73053 0.00000 -0.10938 0.00000 0.00000 -3.73053 3.62362 0.00000 0.00000 7.35168 0.00000 0.00000 0.00000 -7.24230 0.00000 0.00000 -7.24230 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97024 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63221E+00 :EFG006: EFG = 13.48999 *10**21 V / m**2 V20 TOT/SRF= 11.68267 0.94709 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00115 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74279 -0.00115 0.00000 -6.74251 0.00000 0.00000 -0.00115 -6.74719 0.00000 0.00000 -6.74748 0.00000 0.00000 0.00000 13.48999 0.00000 0.00000 13.48999 MAIN DIRECTIONS OF THE EFG 1.0000 0.2459 0.0000 -0.2459 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.8 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67830E+00 :EFG007: EFG = 9.40242 *10**21 V / m**2 V20 TOT/SRF= 8.14274 0.58890 V22 TOT/SRF= 0.00168 0.00003 V22M TOT/SRF= -0.06694 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69953 -0.06694 0.00000 -4.63425 0.00000 0.00000 -0.06694 -4.70289 0.00000 0.00000 -4.76817 0.00000 0.00000 0.00000 9.40242 0.00000 0.00000 9.40242 MAIN DIRECTIONS OF THE EFG 1.0000 0.9752 0.0000 -0.9752 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01424 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67830E+00 :EFG008: EFG = 9.40235 *10**21 V / m**2 V20 TOT/SRF= 8.14267 0.58891 V22 TOT/SRF= 0.00105 0.00001 V22M TOT/SRF= 0.06597 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.70012 0.06597 0.00000 -4.63519 0.00000 0.00000 0.06597 -4.70222 0.00000 0.00000 -4.76715 0.00000 0.00000 0.00000 9.40235 0.00000 0.00000 9.40235 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9842 0.0000 0.9842 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01403 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58592E+00 :EFG009: EFG = 13.23263 *10**21 V / m**2 V20 TOT/SRF= -6.32221 -0.44429 V22 TOT/SRF= -0.00109 -0.00003 V22M TOT/SRF= 9.58249 0.81642 V21 TOT/SRF= 0.28032 -0.02004 V21M TOT/SRF= -0.28018 0.02005 3.64904 9.58249 0.28032 13.23263 0.00000 0.00000 9.58249 3.65122 -0.28018 0.00000 -7.40680 0.00000 0.28032 -0.28018 -7.30026 0.00000 0.00000 -5.82583 MAIN DIRECTIONS OF THE EFG 0.9999 -0.1901 1.0000 1.0000 0.1901 -0.9999 0.0000 1.0000 0.3801 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11948 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58594E+00 :EFG010: EFG = 13.23329 *10**21 V / m**2 V20 TOT/SRF= -6.32359 -0.44431 V22 TOT/SRF= 0.00287 0.00002 V22M TOT/SRF= -9.58236 -0.81640 V21 TOT/SRF= 0.28037 -0.02003 V21M TOT/SRF= 0.28022 -0.02005 3.65379 -9.58236 0.28037 13.23329 0.00000 0.00000 -9.58236 3.64806 0.28022 0.00000 -5.82503 0.00000 0.28037 0.28022 -7.30185 0.00000 0.00000 -7.40825 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1898 -0.9997 1.0000 -0.1898 0.0000 0.3795 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11964 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 398.617791030 0.000000000 0.000000000 -398.617791030 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 398.643920491 0.000000000 0.000000000 398.643920491 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.032682189 0.000000000 0.000000000 -0.032682189 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.855388474 0.000000000 0.000000000 -110.855388474 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.859528875 0.000000000 0.000000000 110.859528875 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.002819604 0.000000000 0.000000000 -0.002819604 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 389.023218635 0.000000000 0.000000000 389.023218635 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 389.006868267 0.000000000 0.000000000 -389.006868267 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.955394050 -242.547160847 242.457735007 -37.139539369 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.975412268 -242.541044021 -242.493349684 -37.132901769 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341217E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341217E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341155E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341155E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998620E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998620E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197849E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197849E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197919E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197919E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035401E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035401E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5370596E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5370596E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5371130E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5371130E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379520E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379520E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383371E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383371E-02 :DEN : DENSITY INTEGRAL = -143849.33121099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64305 -0.64305 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50475 -0.64305 -0.86170 v5,v5c,v5x -1.50475 -0.64305 -0.86170 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6526 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6526 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 143 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9387 E(BOTTOM)= -2.391 E(TOP)= -1.486 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5547 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 180 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0004: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 174 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 171 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 174 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 207 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 205 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 208 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 208 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 211 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2676388 -6.2676384 -6.2676140 -6.2676102 -6.2674857 :EIG00006: -6.2674857 -6.2674559 -6.2674558 -3.6564637 -3.6564408 :EIG00011: -3.6564122 -3.6564031 -3.6563984 -3.6563904 -3.6563896 :EIG00016: -3.6563710 -3.6550834 -3.6550812 -3.6550789 -3.6550707 :EIG00021: -3.6550641 -3.6550620 -3.6550577 -3.6550562 -3.6550486 :EIG00026: -3.6550373 -3.6550304 -3.6550269 -3.6550258 -3.6550223 :EIG00031: -3.6550148 -3.6550073 -3.6485330 -3.6484988 -3.6484713 :EIG00036: -3.6484637 -3.6484519 -3.6484343 -3.6484274 -3.6484173 :EIG00041: -3.6470040 -3.6469927 -3.6469834 -3.6469762 -3.6469705 :EIG00046: -3.6469693 -3.6469624 -3.6469601 -3.6469585 -3.6469512 :EIG00051: -3.6469482 -3.6469446 -3.6469366 -3.6469342 -3.6469304 :EIG00056: -3.6469244 -3.6381896 -3.6381879 -3.6381759 -3.6381436 :EIG00061: -3.6381328 -3.6381319 -3.6381184 -3.6381175 -3.0930407 :EIG00066: -3.0929968 -3.0929204 -3.0929199 -3.0926346 -3.0926145 :EIG00071: -3.0925886 -3.0925883 -3.0906793 -3.0906701 -3.0906479 :EIG00076: -3.0906416 -3.0906377 -3.0906319 -3.0906091 -3.0905992 :EIG00081: -3.0896642 -3.0896432 -3.0896399 -3.0896282 -3.0896249 :EIG00086: -3.0896028 -3.0895946 -3.0895888 -1.9110427 -1.9110283 :EIG00091: -1.9075109 -1.9074940 -1.9066733 -1.9066730 -1.9066616 :EIG00096: -1.9066614 -1.8841771 -1.8841747 -1.8815134 -1.8815134 :EIG00101: -0.8499821 -0.8482737 -0.8393332 -0.8367759 -0.7925496 :EIG00106: -0.7925466 -0.7812405 -0.7812348 -0.7610181 -0.7609468 :EIG00111: -0.7584411 -0.7584142 -0.7538446 -0.7537781 -0.7530058 :EIG00116: -0.7527188 -0.7411364 -0.7410550 -0.7410503 -0.7346301 :EIG00121: -0.7195243 -0.7125118 -0.7125093 -0.7095771 -0.7059937 :EIG00126: -0.7037554 -0.7037553 -0.7018105 -0.6069448 -0.6064578 :EIG00131: -0.6049685 -0.6038054 -0.5961453 -0.5956775 -0.5947893 :EIG00136: -0.5925504 -0.5909140 -0.5904022 -0.5868301 -0.5850566 :EIG00141: -0.5833025 -0.5816845 -0.5786295 -0.5775492 -0.5768330 :EIG00146: -0.5686942 -0.5678480 -0.5678471 -0.5651063 -0.5649668 :EIG00151: -0.5620329 -0.5585856 -0.5574031 -0.5572654 -0.5569110 :EIG00156: -0.5562562 -0.5562288 -0.5558232 -0.5551364 -0.5529157 :EIG00161: -0.5488533 -0.5488508 -0.5302830 -0.5295877 0.0148037 :EIG00166: 0.0148146 0.0148789 0.0149184 0.0208997 0.0209145 :EIG00171: 0.0210111 0.0210524 0.0933855 0.0936743 0.0936966 :EIG00176: 0.0965804 0.1003798 0.1004019 0.1219606 0.1219821 :EIG00181: 0.1671444 0.1672164 0.1695342 0.1695906 0.1846661 :EIG00186: 0.1848371 0.1871657 0.1873514 0.2249358 0.2260780 :EIG00191: 0.2267021 0.2271048 0.2273948 0.2324985 0.2332371 :EIG00196: 0.2336005 0.2337663 0.2349880 0.2500220 0.2500394 :EIG00201: 0.2603569 0.2656130 0.2657544 0.2688218 0.2705335 :EIG00206: 0.2819483 0.3076481 0.3089205 0.3125509 0.3126826 :EIG00211: 0.3158233 0.3263230 0.3307211 0.3307224 0.3626331 :EIG00216: 0.3632029 0.3664883 0.3670846 0.3693252 0.3696104 :EIG00221: 0.3713158 0.3741261 0.3766480 0.3771892 0.3785340 :EIG00226: 0.3787512 0.3826434 0.3846360 0.3891442 0.3923765 :EIG00231: 0.3925719 0.3964465 0.3987557 0.4036801 0.4042173 :EIG00236: 0.4087030 0.4137860 0.4154983 0.4157448 0.4195445 :EIG00241: 0.4204355 0.4232593 0.4239374 0.4248213 0.4299142 :EIG00246: 0.4316429 0.4320397 0.4346608 0.4358329 0.4367743 :EIG00251: 0.4396338 0.4456945 0.4857719 0.4911762 0.4967665 :EIG00256: 0.4995818 0.5297219 0.5299084 0.5337286 0.5339292 :EIG00261: 0.5451902 0.5461779 0.5541803 0.5550258 0.6004258 :EIG00266: 0.6014207 0.6022315 0.6033054 0.6168538 0.6174493 :EIG00271: 0.6201383 0.6206552 0.6722965 0.6792467 0.6848262 :EIG00276: 0.6849341 0.6920048 0.6920441 0.7505748 0.7506599 :EIG00281: 0.7602509 0.7641058 0.8034945 0.8108808 0.8139879 :EIG00286: 0.8164597 0.8916836 0.8921485 0.9028299 0.9036142 :EIG00291: 0.9042345 0.9063260 0.9071116 0.9071608 0.9287374 :EIG00296: 0.9381889 0.9427234 0.9631284 0.9656920 0.9845060 :EIG00301: 0.9848926 0.9861266 0.9866057 0.9866358 0.9951478 :EIG00306: 0.9955057 1.0200398 1.0234697 1.0237347 1.0278094 :EIG00311: 1.0366606 1.0384767 1.0437240 1.0490420 1.0501882 :EIG00316: 1.0570750 1.0601409 1.0631612 1.0655562 1.0656753 :EIG00321: 1.0690163 1.0790339 1.0816808 1.1062571 1.1130952 :EIG00326: 1.1183096 1.1183949 1.1297593 1.1395122 1.1426696 :EIG00331: 1.1495498 1.1501372 1.1503784 1.1594764 1.1650102 :EIG00336: 1.1762826 1.1794056 1.1955309 1.1963126 1.1978549 :EIG00341: 1.1992472 1.2044601 1.2048809 1.2075815 1.2102640 :EIG00346: 1.2117738 1.2145965 1.2153842 1.2155750 1.2209862 :EIG00351: 1.2370758 1.2382403 1.2433224 1.2560719 1.2772964 :EIG00356: 1.2879652 1.2887010 1.2979141 1.3049556 1.3146848 :EIG00361: 1.3245393 1.3375417 1.3452835 1.3555310 1.3707079 :EIG00366: 1.3710054 1.3728110 1.3984067 1.4011083 1.4091119 :EIG00371: 1.4240414 1.4248403 1.4330749 1.4332764 1.4423477 :EIG00376: 1.4488789 1.4675516 1.4696098 1.4848648 1.4967026 :EIG00381: 1.5099929 1.5128579 1.5135969 1.5213939 1.5435361 :EIG00386: 1.5547485 1.5633467 1.5699859 1.5699941 1.5763708 :EIG00391: 1.5889912 1.5941742 1.5977339 1.5995975 1.6010540 :EIG00396: 1.6042972 1.6050148 1.6075419 1.6135343 1.6178552 :EIG00401: 1.6215849 1.6224050 1.6359922 1.6379922 1.6570296 :EIG00406: 1.6688308 1.6738926 1.6756440 1.6860538 1.6882508 :EIG00411: 1.6941258 1.7052666 1.7164017 1.7221946 1.7254403 :EIG00416: 1.7537510 1.8037668 1.8080579 1.8097671 1.8100690 :EIG00421: 1.8341814 1.8371865 1.8391113 1.8426385 1.8519894 :EIG00426: 1.8603634 1.8613296 1.8626828 1.8769541 1.8794072 :EIG00431: 1.8830721 1.8844538 1.9103805 1.9330583 1.9474730 :EIG00436: 1.9507959 1.9550964 1.9574713 1.9688188 1.9757896 :EIG00441: 1.9762550 1.9847212 1.9873575 1.9936673 1.9943929 :EIG00446: 1.9993075 2.0054233 2.0093601 2.0206048 2.0236847 :EIG00451: 2.0251738 2.0261978 2.0382525 2.0396868 2.0423870 :EIG00456: 2.0528519 2.0583719 2.0599987 2.0696514 2.0697054 :EIG00461: 2.0754598 2.0787676 2.0839654 2.0861412 2.0894296 :EIG00466: 2.0895108 2.0905688 2.0929867 2.0979965 2.1079983 :EIG00471: 2.1233298 2.1237112 2.1306382 2.1399765 2.1400210 :EIG00476: 2.1469316 2.1538036 2.1592427 2.1669223 2.1680437 :EIG00481: 2.1694164 2.1729679 2.1793258 2.1806573 2.2103235 :EIG00486: 2.2125697 2.2319921 2.2402571 2.2460298 2.2538333 :EIG00491: 2.2580899 2.2651578 2.2694591 2.2713726 2.2793171 :EIG00496: 2.2796350 2.2860549 2.2945099 2.3007459 2.3065087 :EIG00501: 2.3122924 2.3151162 2.3195233 2.3209902 2.3223128 :EIG00506: 2.3245766 2.3362178 2.3407004 2.3426866 2.3444126 :EIG00511: 2.3527029 2.3560326 2.3604054 2.3633851 2.3730074 :EIG00516: 2.3753963 2.3867174 2.3885339 2.3942475 2.3986820 :EIG00521: 2.4012940 2.4127251 2.4149195 2.4207333 2.4222400 :EIG00526: 2.4296060 2.4325107 2.4356527 2.4422041 2.4444690 :EIG00531: 2.4605118 2.4610054 2.4623046 2.4702191 2.4729874 :EIG00536: 2.4803281 2.4817717 2.4844324 2.4866250 2.4907361 :EIG00541: 2.4942556 2.4968389 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2676388 -6.2676388 -6.2676384 -6.2676384 -6.2676140 -6.2676140 -6.2676102 -6.2676102 -6.2674857 -6.2674857 -6.2674857 -6.2674857 -6.2674559 -6.2674559 -6.2674558 -6.2674558 -3.7845775 -3.7845775 -3.7845505 -3.7845505 -3.7845416 -3.7845416 -3.7845368 -3.7845368 -3.7845292 -3.7845292 -3.7845288 -3.7845288 -3.7845074 -3.7845074 -3.7845071 -3.7845071 -3.7825593 -3.7825593 -3.7825491 -3.7825491 -3.7825397 -3.7825397 -3.7825265 -3.7825265 -3.7825224 -3.7825224 -3.7825204 -3.7825204 -3.7825057 -3.7825057 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1.3147024 1.3147024 1.3246069 1.3246069 1.3375510 1.3375510 1.3452641 1.3452641 1.3554322 1.3554322 1.3707593 1.3707593 1.3710499 1.3710499 1.3728099 1.3728099 1.3976490 1.3976490 1.4004523 1.4004523 1.4091747 1.4091747 1.4241052 1.4241052 1.4249450 1.4249450 1.4330462 1.4330462 1.4332285 1.4332285 1.4418584 1.4418584 1.4483362 1.4483362 1.4670053 1.4670053 1.4688366 1.4688366 1.4849580 1.4849580 1.4968511 1.4968511 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.58375 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.047614.0395 1.0255 1.0255 1.0238 0.6612 1.2550 0.7412 1.2687 1.2692 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1817 5.8323 -3.0849 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1663 0.1384 0.2044 4.9507 0.4369 0.0409 0.2602 QXX QXY QYY QZZ UP TO R :VZZ001: -3.69519 0.00142 -3.74352 7.43872 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.047614.0395 1.0255 1.0255 1.0238 0.6614 1.2543 0.7410 1.2707 1.2710 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1817 5.8324 -3.0849 0.0969 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1661 0.1384 0.2046 4.9507 0.4369 0.0409 0.2602 QXX QXY QYY QZZ UP TO R :VZZ002: -3.70429 -0.02072 -3.73454 7.43884 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7732 1.7732 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8793 5.2216 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3456 0.1750 0.3416 0.1452 0.3170 0.0131 0.3058 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49750 -0.00050 3.49550 -6.99299 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521682 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3111 0.1647 0.3035 0.1562 0.2918 0.0131 0.2905 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60150 3.70516 3.60654 -7.20804 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521778 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3932 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2285 -0.5907 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3113 0.1647 0.3035 0.1562 0.2919 0.0131 0.2904 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60161 -3.70575 3.60632 -7.20794 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440615 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7692 0.0205 0.0053 1.3355 1.3356 1.1497 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6110 -0.7321 0.0124 -1.1118 0.0028 -1.6842 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2227 3.7568 0.2719 0.0177 0.4170 0.0048 0.3757 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15684 -0.00115 -6.16120 12.31804 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386767 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7161 0.0129 0.0030 1.2951 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1823 3.6931 0.2609 0.0109 0.3815 0.0025 0.3933 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34471 -0.06648 -4.34824 8.69295 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386760 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7161 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1822 3.6931 0.2609 0.0108 0.3815 0.0025 0.3934 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34546 0.06553 -4.34733 8.69279 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.480047 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7930 0.0280 0.0065 1.2530 1.2532 1.3554 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4081 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2660 3.7674 0.2815 0.0240 0.4430 0.0055 0.4023 QXX QXY QYY QZZ UP TO R :VZZ009: 3.37121 8.70138 3.37339 -6.74460 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.480054 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7930 0.0280 0.0065 1.2531 1.2530 1.3555 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2659 3.7674 0.2815 0.0240 0.4430 0.0055 0.4023 QXX QXY QYY QZZ UP TO R :VZZ010: 3.37593 -8.70120 3.37014 -6.74607 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000016 :SUM : SUM OF EIGENVALUES = -721.023923670 :XSUM : SUM OF EIGENVALUES = -721.605667759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.2091547383 Phidc= 93.9096168327 Eimp-TrlogGimp= -42.9937095679 Tr(Sigma*G)/2-Phidc= -50.7004620944 = 17.5369254013 sum_i Sigma_oo(i)*n(i)/2= 43.4882404836 *n/2= 44.1524382 :EORB -29.8113244693 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 293.131010045 0.000000000 0.000000000 293.131010045 :1S 001: 1S -5586.622050572 Ry :2S 001: 2S -975.813309100 Ry :2PP001: 2P* -934.593821808 Ry :2P 001: 2P -814.949125090 Ry :3S 001: 3S -227.532633136 Ry :3PP001: 3P* -209.094967870 Ry :3P 001: 3P -182.895521094 Ry :3DD001: 3D* -152.167286541 Ry :3D 001: 3D -146.506567764 Ry :4S 001: 4S -47.827834423 Ry :4PP001: 4P* -40.051634542 Ry :4P 001: 4P -33.855104808 Ry :4DD001: 4D* -21.123546407 Ry :4D 001: 4D -19.973372670 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.139331329 0.000000000 0.000000000 -293.139331329 :1S 002: 1S -5586.622072444 Ry :2S 002: 2S -975.813328113 Ry :2PP002: 2P* -934.593841498 Ry :2P 002: 2P -814.949144341 Ry :3S 002: 3S -227.532647101 Ry :3PP002: 3P* -209.094982168 Ry :3P 002: 3P -182.895534962 Ry :3DD002: 3D* -152.167301205 Ry :3D 002: 3D -146.506582265 Ry :4S 002: 4S -47.827846321 Ry :4PP002: 4P* -40.051646527 Ry :4P 002: 4P -33.855116982 Ry :4DD002: 4D* -21.123558752 Ry :4D 002: 4D -19.973385084 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.024420197 0.000000000 0.000000000 0.024420197 :1S 003: 1S -1169.777683972 Ry :2S 003: 2S -157.388449114 Ry :2PP003: 2P* -143.126701136 Ry :2P 003: 2P -138.098692950 Ry :3S 003: 3S -23.387158492 Ry :3PP003: 3P* -18.208378904 Ry :3P 003: 3P -17.437610753 Ry :3DD003: 3D* -8.350780189 Ry :3D 003: 3D -8.216284226 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 116.970292879 0.000000000 0.000000000 116.970292879 :1S 004: 1S -1169.801930538 Ry :2S 004: 2S -157.412504313 Ry :2PP004: 2P* -143.150766252 Ry :2P 004: 2P -138.122754626 Ry :3S 004: 3S -23.411373994 Ry :3PP004: 3P* -18.232594985 Ry :3P 004: 3P -17.461832703 Ry :3DD004: 3D* -8.374983167 Ry :3D 004: 3D -8.240489323 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 116.972061538 0.000000000 0.000000000 -116.972061538 :1S 005: 1S -1169.801875161 Ry :2S 005: 2S -157.412452279 Ry :2PP005: 2P* -143.150713671 Ry :2P 005: 2P -138.122702138 Ry :3S 005: 3S -23.411327171 Ry :3PP005: 3P* -18.232548136 Ry :3P 005: 3P -17.461786003 Ry :3DD005: 3D* -8.374936416 Ry :3D 005: 3D -8.240442626 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.003411663 0.000000000 0.000000000 -0.003411663 :1S 006: 1S -36.581238452 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.352190534 0.000000000 0.000000000 -299.352190534 :1S 007: 1S -36.574265529 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.350272567 0.000000000 0.000000000 299.350272567 :1S 008: 1S -36.574272938 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.907136680 186.501493805 -186.436481973 25.187736342 :1S 009: 1S -36.597937180 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.909108917 186.476851881 186.464158265 25.186055314 :1S 010: 1S -36.597916461 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981616 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.366095 0.000000 5496469.609199 5504161.975295 :RTO002: 2 7692.379270 0.000000 5496469.613640 5504161.992910 :RTO003: 3 163.736811 0.000000 72195.842710 72359.579521 :RTO004: 4 163.941206 0.000000 72195.838655 72359.779861 :RTO005: 5 163.940787 0.000000 72195.838346 72359.779133 :RTO006: 6 14.952413 0.000000 304.078936 319.031349 :RTO007: 7 15.123770 0.000000 304.083545 319.207315 :RTO008: 8 15.123657 0.000000 304.083536 319.207192 :RTO009: 9 14.997893 0.000000 304.067216 319.065109 :RTO010: 10 14.997900 0.000000 304.067225 319.065124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4021546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2302843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2302816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107674 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214982 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215937 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4406149 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867672 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867600 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4800467 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4800543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99723 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4041462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2296908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5109063 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215458 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215806 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408958 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869164 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869178 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801990 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000925 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000324 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000278 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0003245 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001854 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001901 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0001537 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0001554 :DIS : CHARGE DISTANCE ( 0.0004265 for atom 1 spin 1) 0.0001934 :BIG check (qbig,qrms,qtot) 0.142D-03 0.164D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35314 DISTAN 5.465E-03 % :CHARG: CLM CHARGE /ATOM 82.13286 DISTAN 3.507E-04 % Step History 1 8.7500E-02 8.4105E-01 1.0000E+00 1.0000E+00 2 9.8497E-02 5.9615E-01 7.8577E-01 1.0000E+00 3 1.3236E-01 3.3359E-01 3.7080E-01 1.0000E+00 4 2.0000E-01 5.6595E-01 6.0797E-01 1.0000E+00 5 2.0000E-01 7.2116E-01 6.0445E-01 1.0000E+00 6 2.0000E-01 5.9399E-01 3.6418E-01 1.0000E+00 7 2.0000E-01 4.4177E-01 3.1672E-01 1.0000E+00 8 2.0000E-01 4.4177E-01 7.3054E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 1 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.417657E+00 0.000000E+00 7.543462E-01 4.939603E+00 9.355206E+00 0.000000E+00 2 1.119285E+00 0.000000E+00 8.294679E-01 2.156709E+00 3.264747E+00 0.000000E+00 3 2.541226E-01 0.000000E+00 8.340389E-01 4.207006E-01 6.783393E-01 0.000000E+00 4 8.055158E-02 0.000000E+00 7.923849E-01 2.929696E-01 3.753362E-01 0.000000E+00 5 2.763523E-02 0.000000E+00 7.655219E-01 1.413843E-01 1.730025E-01 0.000000E+00 6 7.886408E-03 0.000000E+00 6.768169E-01 5.649535E-05 5.510861E-02 0.000000E+00 7 -4.458028E-06 0.000000E+00 6.851699E-01 4.983563E-03 4.775927E-05 0.000000E+00 8 8.228930E-04 0.000000E+00 5.702097E-01 4.359319E-02 6.168677E-03 0.000000E+00 :INFO : / 0.126D+01 0.112D+01 :INFO : Ratio Explained 1.075E-05 Expected diagonalization 7.8664E-05 2.5000E-04 :INFO : Singular value 9.359E+00 Weight 1.000E+00 Projections 3.341E-04 5.314E-04 :INFO : Singular value 3.271E+00 Weight 1.000E+00 Projections 7.224E-03 -1.294E-03 :INFO : Singular value 6.790E-01 Weight 1.000E+00 Projections 3.578E-03 3.446E-03 :INFO : Singular value 3.750E-01 Weight 1.000E+00 Projections -7.450E-03 2.044E-03 :INFO : Singular value 1.728E-01 Weight 1.000E+00 Projections -3.445E-03 3.926E-04 :INFO : Singular value 5.506E-02 Weight 1.000E+00 Projections 8.477E-03 2.199E-03 :INFO : Singular value 6.168E-03 Weight 9.984E-01 Projections -5.572E-03 -1.401E-02 :INFO : Singular value 4.775E-05 Weight 3.520E-02 Projections -2.621E-03 4.781E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 48.97 2.112E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 47.53 3.860E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.268D+00 0.200D+00 0.219D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 7.67 RED 0.874 PRED 0.731 NEXT 0.686 COND 1.15E+00 :INFOA : Angle MSEC to MSR1 Full 8.45 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.917E-03 |PRATT|= 3.082E-03 ANGLE= 25.2 DEGREES :DIRQ : |MSR1|= 1.606E-03 |PRATT|= 2.880E-03 ANGLE= 35.0 DEGREES :DIR : |MSR1|= 2.501E-03 |PRATT|= 4.218E-03 ANGLE= 30.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4045930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215074 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215916 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408396 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868841 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868765 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801549 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.33900369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 105.487 0.000 0.000 -105.487 partial forces :FOR002: 2.ATOM 105.505 0.000 0.000 105.505 partial forces :FOR003: 3.ATOM 0.008 0.000 0.000 -0.008 partial forces :FOR004: 4.ATOM 6.115 0.000 0.000 6.115 partial forces :FOR005: 5.ATOM 6.113 0.000 0.000 -6.113 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.671 0.000 0.000 89.671 partial forces :FOR008: 8.ATOM 89.657 0.000 0.000 -89.657 partial forces :FOR009: 9.ATOM 80.140 -56.046 56.021 -11.952 partial forces :FOR010: 10.ATOM 80.157 -56.064 -56.029 -11.947 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -105.487 partial forces :FCA002: 2.ATOM 0.000 0.000 105.505 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.008 partial forces :FCA004: 4.ATOM 0.000 0.000 6.115 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.113 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.671 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.657 partial forces :FCA009: 9.ATOM -56.046 56.021 -11.952 partial forces :FCA010: 10.ATOM -56.064 -56.029 -11.947 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -105.486780985 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 105.504589162 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.008261992 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.114904405 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.112532663 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006231267 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.671028101 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.656595700 partial forces :FGL009: 9.ATOM -56.045667042 56.021253034 -11.951803027 partial forces :FGL010: 10.ATOM -56.064192140 -56.029191419 -11.946846455 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.72998E-01 :EFG001: EFG = 7.41118 *10**21 V / m**2 V20 TOT/SRF= 6.41827 -0.01131 V22 TOT/SRF= 0.02413 0.00010 V22M TOT/SRF= 0.00133 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.68146 0.00133 0.00000 -3.68142 0.00000 0.00000 0.00133 -3.72972 0.00000 0.00000 -3.72976 0.00000 0.00000 0.00000 7.41118 0.00000 0.00000 7.41118 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0276 0.0000 0.0276 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.6 :ETA001: ASYMM. ETA = 0.00652 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73011E-01 :EFG002: EFG = 7.41113 *10**21 V / m**2 V20 TOT/SRF= 6.41822 -0.01131 V22 TOT/SRF= 0.01509 0.00005 V22M TOT/SRF= -0.02036 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69047 -0.02036 0.00000 -3.68022 0.00000 0.00000 -0.02036 -3.72065 0.00000 0.00000 -3.73091 0.00000 0.00000 0.00000 7.41113 0.00000 0.00000 7.41113 MAIN DIRECTIONS OF THE EFG 1.0000 0.5036 0.0000 -0.5036 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.7 :ETA002: ASYMM. ETA = 0.00684 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28551E+00 :EFG003: EFG = -7.03329 *10**21 V / m**2 V20 TOT/SRF= -6.09101 -0.04583 V22 TOT/SRF= 0.00101 0.00001 V22M TOT/SRF= -0.00050 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51765 -0.00050 0.00000 3.51777 0.00000 0.00000 -0.00050 3.51564 0.00000 0.00000 3.51552 0.00000 0.00000 0.00000 -7.03329 0.00000 0.00000 -7.03329 MAIN DIRECTIONS OF THE EFG 1.0000 0.2361 0.0000 -0.2361 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.3 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25930E+00 :EFG004: EFG = 7.35156 *10**21 V / m**2 V20 TOT/SRF= -6.27320 -0.04414 V22 TOT/SRF= -0.00246 -0.00001 V22M TOT/SRF= 3.72972 0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61938 3.72972 0.00000 -0.10789 0.00000 0.00000 3.72972 3.62429 0.00000 0.00000 7.35156 0.00000 0.00000 0.00000 -7.24367 0.00000 0.00000 -7.24367 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97065 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25934E+00 :EFG005: EFG = 7.35209 *10**21 V / m**2 V20 TOT/SRF= -6.27308 -0.04414 V22 TOT/SRF= -0.00242 0.00000 V22M TOT/SRF= -3.73032 -0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61934 -3.73032 0.00000 -0.10856 0.00000 0.00000 -3.73032 3.62418 0.00000 0.00000 7.35209 0.00000 0.00000 0.00000 -7.24352 0.00000 0.00000 -7.24352 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9994 0.0000 0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97047 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63219E+00 :EFG006: EFG = 13.48328 *10**21 V / m**2 V20 TOT/SRF= 11.67686 0.94678 V22 TOT/SRF= 0.00219 0.00004 V22M TOT/SRF= -0.00115 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.73945 -0.00115 0.00000 -6.73916 0.00000 0.00000 -0.00115 -6.74383 0.00000 0.00000 -6.74412 0.00000 0.00000 0.00000 13.48328 0.00000 0.00000 13.48328 MAIN DIRECTIONS OF THE EFG 1.0000 0.2470 0.0000 -0.2470 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.9 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67832E+00 :EFG007: EFG = 9.39776 *10**21 V / m**2 V20 TOT/SRF= 8.13870 0.58874 V22 TOT/SRF= 0.00174 0.00004 V22M TOT/SRF= -0.06697 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69714 -0.06697 0.00000 -4.63189 0.00000 0.00000 -0.06697 -4.70062 0.00000 0.00000 -4.76587 0.00000 0.00000 0.00000 9.39776 0.00000 0.00000 9.39776 MAIN DIRECTIONS OF THE EFG 1.0000 0.9743 0.0000 -0.9743 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01426 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67830E+00 :EFG008: EFG = 9.39766 *10**21 V / m**2 V20 TOT/SRF= 8.13861 0.58875 V22 TOT/SRF= 0.00098 -0.00000 V22M TOT/SRF= 0.06601 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69785 0.06601 0.00000 -4.63282 0.00000 0.00000 0.06601 -4.69981 0.00000 0.00000 -4.76484 0.00000 0.00000 0.00000 9.39766 0.00000 0.00000 9.39766 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9853 0.0000 0.9853 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01405 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58593E+00 :EFG009: EFG = 13.22498 *10**21 V / m**2 V20 TOT/SRF= -6.31363 -0.44404 V22 TOT/SRF= -0.00109 -0.00003 V22M TOT/SRF= 9.57980 0.81622 V21 TOT/SRF= 0.28010 -0.02004 V21M TOT/SRF= -0.27995 0.02006 3.64409 9.57980 0.28010 13.22498 0.00000 0.00000 9.57980 3.64627 -0.27995 0.00000 -5.82742 0.00000 0.28010 -0.27995 -7.29035 0.00000 0.00000 -7.39755 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1914 1.0000 -0.9999 0.1914 0.0000 0.3828 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11872 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58595E+00 :EFG010: EFG = 13.22559 *10**21 V / m**2 V20 TOT/SRF= -6.31496 -0.44406 V22 TOT/SRF= 0.00286 0.00002 V22M TOT/SRF= -9.57964 -0.81621 V21 TOT/SRF= 0.28018 -0.02003 V21M TOT/SRF= 0.28003 -0.02005 3.64881 -9.57964 0.28018 13.22559 0.00000 0.00000 -9.57964 3.64308 0.28003 0.00000 -5.82661 0.00000 0.28018 0.28003 -7.29189 0.00000 0.00000 -7.39898 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1911 -0.9997 1.0000 -0.1912 0.0000 0.3823 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11889 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 394.960031519 0.000000000 0.000000000 -394.960031519 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 395.055184630 0.000000000 0.000000000 395.055184630 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.026025709 0.000000000 0.000000000 -0.026025709 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.819515787 0.000000000 0.000000000 -110.819515787 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.792061074 0.000000000 0.000000000 110.792061074 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.000906496 0.000000000 0.000000000 -0.000906496 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.744169188 0.000000000 0.000000000 388.744169188 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.716084796 0.000000000 0.000000000 -388.716084796 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.763356048 -242.411857065 242.325110940 -37.105307382 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.789506593 -242.411763136 -242.364801886 -37.089671836 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341481E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341481E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341426E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341426E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998508E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998508E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197626E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197626E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197593E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197593E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035164E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035164E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5370112E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5370112E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370705E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370705E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378884E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378884E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382738E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382738E-02 :DEN : DENSITY INTEGRAL = -143849.44191217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64313 -0.64313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53765 0.53765 :VZERO:v0,v0c,v0x -1.50482 -0.64313 -0.86169 v5,v5c,v5x -1.50482 -0.64313 -0.86169 :VZERY:v0,v0c,v0x -0.08820 0.53765 -0.62585 v5,v5c,v5x -0.08820 0.53765 -0.62585 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3037 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.676 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 156 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 145 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 172 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 168 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 177 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 172 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 174 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 211 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 209 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 209 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 211 APW+lo :E0_0009: E( 0)= 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0.3144842 0.3144842 0.3170071 0.3170071 0.3283472 0.3283472 0.3316330 0.3316330 0.3317166 0.3317166 0.3618907 0.3618907 0.3623695 0.3623695 0.3661394 0.3661394 0.3666514 0.3666515 0.3680479 0.3680479 0.3682289 0.3682289 0.3713079 0.3713079 0.3726363 0.3726363 0.3756451 0.3756451 0.3758955 0.3758955 0.3771365 0.3771365 0.3780000 0.3780000 0.3810778 0.3810778 0.3827412 0.3827412 0.3887363 0.3887363 0.3914294 0.3914294 0.3915224 0.3915224 0.3964854 0.3964854 0.3977411 0.3977411 0.4034667 0.4034667 0.4035795 0.4035795 0.4078514 0.4078514 0.4131042 0.4131042 0.4149507 0.4149507 0.4156906 0.4156906 0.4190030 0.4190030 0.4193202 0.4193202 0.4234766 0.4234766 0.4249278 0.4249278 0.4250016 0.4250016 0.4285209 0.4285209 0.4299996 0.4299996 0.4308427 0.4308427 0.4340994 0.4340994 0.4348986 0.4348986 0.4361080 0.4361080 0.4398116 0.4398116 0.4457352 0.4457352 0.4781851 0.4781851 0.4877598 0.4877598 0.4989364 0.4989364 0.5079448 0.5079448 0.5302220 0.5302220 0.5309077 0.5309077 0.5328550 0.5328550 0.5382743 0.5382743 0.5388406 0.5388406 0.5417607 0.5417607 0.5609854 0.5609854 0.5691464 0.5691464 0.5831341 0.5831341 0.5841473 0.5841473 0.6020797 0.6020797 0.6024663 0.6024663 0.6140914 0.6140914 0.6151258 0.6151258 0.6332180 0.6332180 0.6336257 0.6336257 0.6783488 0.6783488 0.6853617 0.6853617 0.6898924 0.6898924 0.6899558 0.6899558 0.6955586 0.6955587 0.6955657 0.6955657 0.7571321 0.7571321 0.7572248 0.7572249 0.7654264 0.7654264 0.7690040 0.7690040 0.8036120 0.8036120 0.8108702 0.8108702 0.8139863 0.8139863 0.8165081 0.8165081 0.8921125 0.8921125 0.8925856 0.8925856 0.9031418 0.9031418 0.9033569 0.9033569 0.9042693 0.9042693 0.9068319 0.9068319 0.9101895 0.9101895 0.9103217 0.9103217 0.9288069 0.9288069 0.9382154 0.9382154 0.9426550 0.9426550 0.9631189 0.9631189 0.9657377 0.9657377 0.9865812 0.9865812 0.9885996 0.9885996 0.9889682 0.9889682 0.9900961 0.9900961 0.9905860 0.9905860 0.9951218 0.9951218 0.9954762 0.9954762 1.0199805 1.0199805 1.0237284 1.0237284 1.0239989 1.0239990 1.0280076 1.0280076 1.0366842 1.0366842 1.0386089 1.0386089 1.0437823 1.0437823 1.0492013 1.0492013 1.0497443 1.0497443 1.0573073 1.0573073 1.0603618 1.0603618 1.0636056 1.0636056 1.0655904 1.0655904 1.0656746 1.0656746 1.0693125 1.0693125 1.0792490 1.0792490 1.0818522 1.0818522 1.1061805 1.1061805 1.1133850 1.1133850 1.1183130 1.1183130 1.1183396 1.1183396 1.1296616 1.1296616 1.1392075 1.1392075 1.1426693 1.1426693 1.1483769 1.1483769 1.1504323 1.1504323 1.1523190 1.1523190 1.1594758 1.1594758 1.1651684 1.1651684 1.1764063 1.1764063 1.1795965 1.1795965 1.1955013 1.1955013 1.1962555 1.1962555 1.1980948 1.1980948 1.1992466 1.1992466 1.2044849 1.2044849 1.2049148 1.2049148 1.2076896 1.2076896 1.2102655 1.2102655 1.2118252 1.2118252 1.2146371 1.2146371 1.2153854 1.2153854 1.2155597 1.2155597 1.2211765 1.2211765 1.2371330 1.2371330 1.2382632 1.2382632 1.2433377 1.2433378 1.2560944 1.2560944 1.2772761 1.2772761 1.2878450 1.2878450 1.2886998 1.2886998 1.2979005 1.2979005 1.3049775 1.3049775 1.3147048 1.3147048 1.3245987 1.3245987 1.3375429 1.3375429 1.3452603 1.3452603 1.3554243 1.3554243 1.3707491 1.3707491 1.3710370 1.3710370 1.3728125 1.3728125 1.3976291 1.3976291 1.4004325 1.4004325 1.4091577 1.4091577 1.4241362 1.4241362 1.4249783 1.4249783 1.4330744 1.4330744 1.4332562 1.4332562 1.4418296 1.4418296 1.4483137 1.4483137 1.4669855 1.4669855 1.4688235 1.4688235 1.4849330 1.4849330 1.4968254 1.4968254 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57947 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048214.0395 1.0255 1.0255 1.0238 0.6609 1.2552 0.7411 1.2690 1.2695 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1815 5.8323 -3.0847 0.0968 -0.7293 13.9986 -3.6480 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1762 0.1384 0.2056 4.9514 0.4348 0.0409 0.2604 QXX QXY QYY QZZ UP TO R :VZZ001: -3.69894 0.00131 -3.74687 7.44582 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048214.0395 1.0255 1.0255 1.0237 0.6612 1.2545 0.7409 1.2710 1.2713 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1815 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1763 0.1384 0.2057 4.9514 0.4347 0.0409 0.2604 QXX QXY QYY QZZ UP TO R :VZZ002: -3.70824 -0.02087 -3.73829 7.44654 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510984 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3474 0.1749 0.3415 0.1452 0.3178 0.0131 0.3052 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49906 -0.00053 3.49707 -6.99613 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521659 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0337 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3137 0.1646 0.3026 0.1562 0.2917 0.0131 0.2898 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60217 3.70240 3.60760 -7.20977 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521606 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7254 0.0446 0.0337 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9040 5.2284 -0.5907 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3137 0.1647 0.3026 0.1562 0.2918 0.0131 0.2899 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60282 -3.70309 3.60713 -7.20994 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440404 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7690 0.0205 0.0053 1.3354 1.3354 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1119 0.0028 -1.6845 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2271 3.7566 0.2717 0.0177 0.4178 0.0048 0.3736 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15109 -0.00115 -6.15543 12.30652 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386704 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7160 0.0129 0.0030 1.2950 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1924 3.6930 0.2599 0.0109 0.3815 0.0025 0.3927 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34179 -0.06647 -4.34569 8.68749 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386753 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7160 0.0129 0.0030 1.2958 1.2958 1.1543 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1924 3.6931 0.2599 0.0109 0.3815 0.0025 0.3926 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34283 0.06553 -4.34432 8.68715 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479798 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7927 0.0280 0.0065 1.2530 1.2532 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7645 0.0255 -0.9539 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2712 3.7672 0.2833 0.0240 0.4396 0.0055 0.4001 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36454 8.69939 3.36671 -6.73125 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479789 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7927 0.0280 0.0065 1.2531 1.2530 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2714 3.7672 0.2833 0.0240 0.4396 0.0055 0.4001 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36917 -8.69915 3.36339 -6.73256 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000025 :SUM : SUM OF EIGENVALUES = -720.998045408 :XSUM : SUM OF EIGENVALUES = -721.557814009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.2017521474 Phidc= 93.9194536806 Eimp-TrlogGimp= -43.0663313048 Tr(Sigma*G)/2-Phidc= -50.7177015332 = 17.5354532928 sum_i Sigma_oo(i)*n(i)/2= 43.4811153921 *n/2= 44.1533563887 :EORB -29.8214610733 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 290.554057153 0.000000000 0.000000000 290.554057153 :1S 001: 1S -5586.621737478 Ry :2S 001: 2S -975.813000592 Ry :2PP001: 2P* -934.593512001 Ry :2P 001: 2P -814.948816143 Ry :3S 001: 3S -227.532347018 Ry :3PP001: 3P* -209.094679569 Ry :3P 001: 3P -182.895236678 Ry :3DD001: 3D* -152.166995905 Ry :3D 001: 3D -146.506278205 Ry :4S 001: 4S -47.827618570 Ry :4PP001: 4P* -40.051419405 Ry :4P 001: 4P -33.854898542 Ry :4DD001: 4D* -21.123341687 Ry :4D 001: 4D -19.973170597 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 290.599561738 0.000000000 0.000000000 -290.599561738 :1S 002: 1S -5586.621783314 Ry :2S 002: 2S -975.813046001 Ry :2PP002: 2P* -934.593557518 Ry :2P 002: 2P -814.948861587 Ry :3S 002: 3S -227.532389954 Ry :3PP002: 3P* -209.094722779 Ry :3P 002: 3P -182.895279373 Ry :3DD002: 3D* -152.167039385 Ry :3D 002: 3D -146.506321551 Ry :4S 002: 4S -47.827650994 Ry :4PP002: 4P* -40.051451694 Ry :4P 002: 4P -33.854929390 Ry :4DD002: 4D* -21.123372215 Ry :4D 002: 4D -19.973200684 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.017479862 0.000000000 0.000000000 0.017479862 :1S 003: 1S -1169.777746672 Ry :2S 003: 2S -157.388514801 Ry :2PP003: 2P* -143.126766219 Ry :2P 003: 2P -138.098758136 Ry :3S 003: 3S -23.387232818 Ry :3PP003: 3P* -18.208453134 Ry :3P 003: 3P -17.437685201 Ry :3DD003: 3D* -8.350854166 Ry :3D 003: 3D -8.216358276 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.017740109 0.000000000 0.000000000 117.017740109 :1S 004: 1S -1169.801957059 Ry :2S 004: 2S -157.412532678 Ry :2PP004: 2P* -143.150794123 Ry :2P 004: 2P -138.122782578 Ry :3S 004: 3S -23.411409705 Ry :3PP004: 3P* -18.232630568 Ry :3P 004: 3P -17.461868427 Ry :3DD004: 3D* -8.375018330 Ry :3D 004: 3D -8.240524533 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 116.996263895 0.000000000 0.000000000 -116.996263895 :1S 005: 1S -1169.801840372 Ry :2S 005: 2S -157.412422140 Ry :2PP005: 2P* -143.150682644 Ry :2P 005: 2P -138.122671261 Ry :3S 005: 3S -23.411307122 Ry :3PP005: 3P* -18.232527974 Ry :3P 005: 3P -17.461766082 Ry :3DD005: 3D* -8.374916078 Ry :3D 005: 3D -8.240422373 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.005010254 0.000000000 0.000000000 -0.005010254 :1S 006: 1S -36.581335268 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.261306465 0.000000000 0.000000000 -299.261306465 :1S 007: 1S -36.574309592 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.254299286 0.000000000 0.000000000 299.254299286 :1S 008: 1S -36.574339861 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.851890098 186.462126660 -186.398038437 25.182737678 :1S 009: 1S -36.597960459 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.857454731 186.440570438 186.428227713 25.177389317 :1S 010: 1S -36.597928012 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981616 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.315738 0.000000 5496469.534880 5504161.850618 :RTO002: 2 7692.323538 0.000000 5496469.545763 5504161.869301 :RTO003: 3 163.736158 0.000000 72195.842286 72359.578444 :RTO004: 4 163.941345 0.000000 72195.838358 72359.779703 :RTO005: 5 163.939899 0.000000 72195.837840 72359.777739 :RTO006: 6 14.952565 0.000000 304.078959 319.031524 :RTO007: 7 15.123816 0.000000 304.083575 319.207391 :RTO008: 8 15.123933 0.000000 304.083582 319.207515 :RTO009: 9 14.997692 0.000000 304.067174 319.064866 :RTO010: 10 14.997744 0.000000 304.067173 319.064916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4031426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2308702 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2308605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108005 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214747 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214219 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4404041 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867044 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867525 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4797976 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4797895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99699 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4045930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215074 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215916 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408396 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868841 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868765 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801549 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000673 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000281 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001337 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0004673 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001824 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001154 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0003814 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0004031 :DIS : CHARGE DISTANCE ( 0.0007647 for atom 1 spin 1) 0.0003380 :BIG check (qbig,qrms,qtot) 0.255D-03 0.290D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35313 DISTAN 8.161E-03 % :CHARG: CLM CHARGE /ATOM 82.13288 DISTAN 5.792E-04 % Step History 1 9.8497E-02 5.9615E-01 7.8577E-01 1.0000E+00 2 1.3236E-01 3.3359E-01 3.7080E-01 1.0000E+00 3 2.0000E-01 5.6595E-01 6.0797E-01 1.0000E+00 4 2.0000E-01 7.2116E-01 6.0445E-01 1.0000E+00 5 2.0000E-01 5.9399E-01 3.6418E-01 1.0000E+00 6 2.0000E-01 4.4177E-01 3.1672E-01 1.0000E+00 7 2.0000E-01 8.7440E-01 7.3054E-01 1.0000E+00 8 2.0000E-01 8.7440E-01 6.8642E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 2 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.823181E+00 0.000000E+00 8.264710E-01 4.395555E+00 8.076708E+00 0.000000E+00 2 9.187477E-01 0.000000E+00 8.415270E-01 1.845933E+00 2.089307E+00 1.616914E-01 3 2.612523E-01 0.000000E+00 8.394816E-01 1.181508E+00 2.089307E+00 -1.616914E-01 4 -8.190527E-02 0.000000E+00 8.760187E-01 3.384930E-01 4.141026E-01 0.000000E+00 5 2.033439E-02 6.607167E-03 8.417942E-01 2.417449E-03 1.570649E-01 0.000000E+00 6 2.033439E-02 -6.607167E-03 8.800585E-01 2.572205E-02 2.849759E-03 0.000000E+00 7 5.117475E-04 0.000000E+00 -2.782386E-02 1.150460E-01 3.157559E-02 0.000000E+00 8 8.627538E-03 0.000000E+00 -1.064436E-01 9.532559E-02 1.101695E-01 0.000000E+00 :INFO : / 0.113D+01 0.115D+01 :INFO : Ratio Explained 1.455E-04 Expected diagonalization 1.2682E-02 8.7846E-03 :INFO : Singular value 8.197E+00 Weight 1.000E+00 Projections 5.114E-03 1.571E-03 :INFO : Singular value 2.434E+00 Weight 1.000E+00 Projections 5.559E-04 1.454E-03 :INFO : Singular value 1.802E+00 Weight 1.000E+00 Projections -1.574E-03 3.751E-04 :INFO : Singular value 4.125E-01 Weight 9.995E-01 Projections -2.198E-03 2.300E-03 :INFO : Singular value 1.574E-01 Weight 9.969E-01 Projections 1.892E-03 6.936E-03 :INFO : Singular value 1.093E-01 Weight 9.936E-01 Projections -2.074E-03 -2.148E-03 :INFO : Singular value 3.168E-02 Weight 9.286E-01 Projections -5.363E-03 9.052E-03 :INFO : Singular value 2.829E-03 Weight 9.396E-02 Projections 8.897E-03 -2.213E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 49.74 1.189E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 26.84 3.422E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.80 :INFO : Bounds 0.173D+00 0.200D+00 0.334D+00 0.173D+00 :DIRM : MEMORY 8/8 RESCALE 7.62 RED 1.570 PRED 0.686 NEXT 0.449 COND 9.75E-01 :INFOA : Angle MSEC to MSR1 Full 92.42 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.687E-04 |PRATT|= 4.571E-03 ANGLE= 71.2 DEGREES :DIRQ : |MSR1|= 3.454E-04 |PRATT|= 4.757E-03 ANGLE= 68.4 DEGREES :DIR : |MSR1|= 5.052E-04 |PRATT|= 6.597E-03 ANGLE= 69.8 DEGREES :MIX : MSR1 REGULARIZATION: 8.78E-03 GREED: 0.173 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4042948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108483 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215021 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215870 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408469 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868938 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868861 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801618 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.35347916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 104.406 0.000 0.000 -104.406 partial forces :FOR002: 2.ATOM 104.456 0.000 0.000 104.456 partial forces :FOR003: 3.ATOM 0.009 0.000 0.000 -0.009 partial forces :FOR004: 4.ATOM 6.198 0.000 0.000 6.198 partial forces :FOR005: 5.ATOM 6.204 0.000 0.000 -6.204 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.483 0.000 0.000 89.483 partial forces :FOR008: 8.ATOM 89.462 0.000 0.000 -89.462 partial forces :FOR009: 9.ATOM 80.002 -55.950 55.927 -11.923 partial forces :FOR010: 10.ATOM 80.022 -55.971 -55.937 -11.912 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -104.406 partial forces :FCA002: 2.ATOM 0.000 0.000 104.456 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.009 partial forces :FCA004: 4.ATOM 0.000 0.000 6.198 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.204 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.483 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.462 partial forces :FCA009: 9.ATOM -55.950 55.927 -11.923 partial forces :FCA010: 10.ATOM -55.971 -55.937 -11.912 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -104.405974366 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 104.455622892 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.008545847 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.198224322 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.204202821 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.005916750 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.482862723 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.461785510 partial forces :FGL009: 9.ATOM -55.949730405 55.927072503 -11.922569704 partial forces :FGL010: 10.ATOM -55.971192698 -55.936574173 -11.912282519 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.72996E-01 :EFG001: EFG = 7.41230 *10**21 V / m**2 V20 TOT/SRF= 6.41924 -0.01130 V22 TOT/SRF= 0.02412 0.00010 V22M TOT/SRF= 0.00133 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.68202 0.00133 0.00000 -3.68199 0.00000 0.00000 0.00133 -3.73027 0.00000 0.00000 -3.73031 0.00000 0.00000 0.00000 7.41230 0.00000 0.00000 7.41230 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0276 0.0000 0.0276 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.6 :ETA001: ASYMM. ETA = 0.00652 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73008E-01 :EFG002: EFG = 7.41219 *10**21 V / m**2 V20 TOT/SRF= 6.41915 -0.01130 V22 TOT/SRF= 0.01507 0.00005 V22M TOT/SRF= -0.02033 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69102 -0.02033 0.00000 -3.68078 0.00000 0.00000 -0.02033 -3.72117 0.00000 0.00000 -3.73141 0.00000 0.00000 0.00000 7.41219 0.00000 0.00000 7.41219 MAIN DIRECTIONS OF THE EFG 1.0000 0.5035 0.0000 -0.5035 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.7 :ETA002: ASYMM. ETA = 0.00683 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28552E+00 :EFG003: EFG = -7.03222 *10**21 V / m**2 V20 TOT/SRF= -6.09008 -0.04583 V22 TOT/SRF= 0.00101 0.00001 V22M TOT/SRF= -0.00050 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51712 -0.00050 0.00000 3.51723 0.00000 0.00000 -0.00050 3.51510 0.00000 0.00000 3.51498 0.00000 0.00000 0.00000 -7.03222 0.00000 0.00000 -7.03222 MAIN DIRECTIONS OF THE EFG 1.0000 0.2367 0.0000 -0.2367 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.3 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25929E+00 :EFG004: EFG = 7.35221 *10**21 V / m**2 V20 TOT/SRF= -6.27301 -0.04414 V22 TOT/SRF= -0.00245 -0.00001 V22M TOT/SRF= 3.73049 0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61927 3.73049 0.00000 -0.10876 0.00000 0.00000 3.73049 3.62418 0.00000 0.00000 7.35221 0.00000 0.00000 0.00000 -7.24345 0.00000 0.00000 -7.24345 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97041 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25933E+00 :EFG005: EFG = 7.35274 *10**21 V / m**2 V20 TOT/SRF= -6.27288 -0.04415 V22 TOT/SRF= -0.00244 0.00000 V22M TOT/SRF= -3.73109 -0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61921 -3.73109 0.00000 -0.10944 0.00000 0.00000 -3.73109 3.62409 0.00000 0.00000 7.35274 0.00000 0.00000 0.00000 -7.24330 0.00000 0.00000 -7.24330 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97023 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63219E+00 :EFG006: EFG = 13.48438 *10**21 V / m**2 V20 TOT/SRF= 11.67782 0.94679 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00115 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74000 -0.00115 0.00000 -6.73971 0.00000 0.00000 -0.00115 -6.74439 0.00000 0.00000 -6.74467 0.00000 0.00000 0.00000 13.48438 0.00000 0.00000 13.48438 MAIN DIRECTIONS OF THE EFG 1.0000 0.2469 0.0000 -0.2469 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.9 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67832E+00 :EFG007: EFG = 9.39827 *10**21 V / m**2 V20 TOT/SRF= 8.13914 0.58875 V22 TOT/SRF= 0.00173 0.00004 V22M TOT/SRF= -0.06697 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69741 -0.06697 0.00000 -4.63214 0.00000 0.00000 -0.06697 -4.70087 0.00000 0.00000 -4.76613 0.00000 0.00000 0.00000 9.39827 0.00000 0.00000 9.39827 MAIN DIRECTIONS OF THE EFG 1.0000 0.9745 0.0000 -0.9745 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01426 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67830E+00 :EFG008: EFG = 9.39818 *10**21 V / m**2 V20 TOT/SRF= 8.13907 0.58876 V22 TOT/SRF= 0.00099 -0.00000 V22M TOT/SRF= 0.06601 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69810 0.06601 0.00000 -4.63308 0.00000 0.00000 0.06601 -4.70008 0.00000 0.00000 -4.76511 0.00000 0.00000 0.00000 9.39818 0.00000 0.00000 9.39818 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9852 0.0000 0.9852 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01405 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58593E+00 :EFG009: EFG = 13.22677 *10**21 V / m**2 V20 TOT/SRF= -6.31526 -0.44404 V22 TOT/SRF= -0.00110 -0.00003 V22M TOT/SRF= 9.58065 0.81623 V21 TOT/SRF= 0.28012 -0.02004 V21M TOT/SRF= -0.27998 0.02006 3.64502 9.58065 0.28012 13.22677 0.00000 0.00000 9.58065 3.64721 -0.27998 0.00000 -5.82745 0.00000 0.28012 -0.27998 -7.29223 0.00000 0.00000 -7.39932 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1912 1.0000 -0.9999 0.1912 0.0000 0.3824 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11884 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58595E+00 :EFG010: EFG = 13.22738 *10**21 V / m**2 V20 TOT/SRF= -6.31659 -0.44407 V22 TOT/SRF= 0.00286 0.00002 V22M TOT/SRF= -9.58050 -0.81622 V21 TOT/SRF= 0.28020 -0.02003 V21M TOT/SRF= 0.28005 -0.02005 3.64975 -9.58050 0.28020 13.22738 0.00000 0.00000 -9.58050 3.64402 0.28005 0.00000 -7.40074 0.00000 0.28020 0.28005 -7.29377 0.00000 0.00000 -5.82664 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1909 0.9997 -0.9997 -0.1910 1.0000 0.0000 1.0000 0.3818 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11900 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 395.175310846 0.000000000 0.000000000 -395.175310846 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 395.276280368 0.000000000 0.000000000 395.276280368 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.030637414 0.000000000 0.000000000 -0.030637414 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.895772810 0.000000000 0.000000000 -110.895772810 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.869182253 0.000000000 0.000000000 110.869182253 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.002006070 0.000000000 0.000000000 -0.002006070 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.702310872 0.000000000 0.000000000 388.702310872 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.670852562 0.000000000 0.000000000 -388.670852562 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.742075723 -242.396003213 242.308303873 -37.120914239 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.771816110 -242.397772992 -242.351436140 -37.103992148 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341519E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341519E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341463E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341463E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998470E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998470E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197907E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197907E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197885E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197885E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035019E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035019E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369241E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369241E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5369824E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5369824E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378521E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378521E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382373E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382373E-02 :DEN : DENSITY INTEGRAL = -143849.45082832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64312 -0.64312 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53765 0.53765 :VZERO:v0,v0c,v0x -1.50481 -0.64312 -0.86170 v5,v5c,v5x -1.50481 -0.64312 -0.86170 :VZERY:v0,v0c,v0x -0.08820 0.53765 -0.62585 v5,v5c,v5x -0.08820 0.53765 -0.62585 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3037 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.676 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 147 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 153 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.676 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 146 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 148 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 176 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 169 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.275 E(TOP)= 0.115 2 3 175 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 172 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 213 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 203 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 206 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 212 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2674898 -6.2674895 -6.2674651 -6.2674613 -6.2673365 :EIG00006: -6.2673364 -6.2673067 -6.2673066 -3.6562661 -3.6562443 :EIG00011: -3.6562202 -3.6562076 -3.6561916 -3.6561873 -3.6561854 :EIG00016: -3.6561655 -3.6548914 -3.6548896 -3.6548841 -3.6548794 :EIG00021: -3.6548701 -3.6548653 -3.6548590 -3.6548561 -3.6548513 :EIG00026: -3.6548461 -3.6548289 -3.6548254 -3.6548239 -3.6548190 :EIG00031: -3.6548118 -3.6548059 -3.6483344 -3.6483032 -3.6482652 :EIG00036: -3.6482597 -3.6482559 -3.6482408 -3.6482200 -3.6482082 :EIG00041: -3.6468100 -3.6467990 -3.6467929 -3.6467846 -3.6467707 :EIG00046: -3.6467673 -3.6467621 -3.6467609 -3.6467569 -3.6467555 :EIG00051: -3.6467526 -3.6467497 -3.6467329 -3.6467294 -3.6467246 :EIG00056: -3.6467174 -3.6379941 -3.6379873 -3.6379631 -3.6379445 :EIG00061: -3.6379367 -3.6379264 -3.6379067 -3.6379055 -3.0928929 :EIG00066: -3.0928490 -3.0927726 -3.0927721 -3.0924867 -3.0924666 :EIG00071: -3.0924407 -3.0924404 -3.0905411 -3.0905317 -3.0905097 :EIG00076: -3.0905032 -3.0904994 -3.0904934 -3.0904707 -3.0904607 :EIG00081: -3.0895258 -3.0895049 -3.0895015 -3.0894898 -3.0894863 :EIG00086: -3.0894642 -3.0894560 -3.0894501 -1.9110618 -1.9110473 :EIG00091: -1.9075311 -1.9075142 -1.9066918 -1.9066906 -1.9066801 :EIG00096: -1.9066790 -1.8842458 -1.8842433 -1.8815823 -1.8815823 :EIG00101: -0.8499826 -0.8482742 -0.8393321 -0.8367745 -0.7925511 :EIG00106: -0.7925481 -0.7812386 -0.7812328 -0.7610262 -0.7609529 :EIG00111: -0.7584493 -0.7584162 -0.7538489 -0.7537795 -0.7530099 :EIG00116: -0.7527216 -0.7411609 -0.7410823 -0.7410766 -0.7346598 :EIG00121: -0.7195328 -0.7125170 -0.7125146 -0.7095919 -0.7060031 :EIG00126: -0.7037700 -0.7037699 -0.7018202 -0.6069651 -0.6064789 :EIG00131: -0.6049852 -0.6038225 -0.5961631 -0.5956930 -0.5948133 :EIG00136: -0.5925703 -0.5909368 -0.5904342 -0.5868525 -0.5850850 :EIG00141: -0.5833295 -0.5817094 -0.5786518 -0.5775746 -0.5768599 :EIG00146: -0.5687218 -0.5678699 -0.5678689 -0.5651219 -0.5649814 :EIG00151: -0.5620493 -0.5586340 -0.5574494 -0.5573246 -0.5569683 :EIG00156: -0.5563137 -0.5562741 -0.5558790 -0.5551789 -0.5529315 :EIG00161: -0.5489021 -0.5488995 -0.5303256 -0.5296286 0.0148509 :EIG00166: 0.0148649 0.0149295 0.0149700 0.0209586 0.0209759 :EIG00171: 0.0210714 0.0211136 0.0934146 0.0937068 0.0937291 :EIG00176: 0.0966108 0.1004119 0.1004340 0.1219942 0.1220158 :EIG00181: 0.1671714 0.1672439 0.1695613 0.1696184 0.1847004 :EIG00186: 0.1848718 0.1872004 0.1873865 0.2249543 0.2260962 :EIG00191: 0.2267220 0.2271259 0.2274178 0.2325183 0.2332564 :EIG00196: 0.2336183 0.2337839 0.2350129 0.2500492 0.2500666 :EIG00201: 0.2603907 0.2656151 0.2657931 0.2688631 0.2705748 :EIG00206: 0.2819509 0.3076940 0.3089669 0.3126084 0.3127378 :EIG00211: 0.3158142 0.3263197 0.3307218 0.3307233 0.3626132 :EIG00216: 0.3631830 0.3664767 0.3670738 0.3693176 0.3696009 :EIG00221: 0.3713437 0.3741586 0.3766412 0.3771907 0.3785608 :EIG00226: 0.3787854 0.3826654 0.3846630 0.3891415 0.3923822 :EIG00231: 0.3925775 0.3964446 0.3987587 0.4036781 0.4042141 :EIG00236: 0.4086994 0.4137767 0.4154930 0.4157386 0.4195320 :EIG00241: 0.4204218 0.4232454 0.4239176 0.4248068 0.4299052 :EIG00246: 0.4316589 0.4320618 0.4346515 0.4358426 0.4367739 :EIG00251: 0.4396174 0.4456677 0.4858046 0.4912051 0.4968023 :EIG00256: 0.4996160 0.5298150 0.5300011 0.5338215 0.5340226 :EIG00261: 0.5452247 0.5462131 0.5542159 0.5550621 0.6004835 :EIG00266: 0.6014784 0.6022898 0.6033635 0.6169130 0.6175085 :EIG00271: 0.6201990 0.6207160 0.6723735 0.6793264 0.6849105 :EIG00276: 0.6850184 0.6920872 0.6921266 0.7506464 0.7507317 :EIG00281: 0.7603244 0.7641784 0.8034934 0.8108683 0.8139771 :EIG00286: 0.8164534 0.8916869 0.8921525 0.9028514 0.9036526 :EIG00291: 0.9042490 0.9063207 0.9071130 0.9071371 0.9287088 :EIG00296: 0.9381713 0.9426932 0.9631010 0.9656813 0.9845766 :EIG00301: 0.9849635 0.9861987 0.9865739 0.9867087 0.9951351 :EIG00306: 0.9954929 1.0200260 1.0234709 1.0237357 1.0278024 :EIG00311: 1.0366562 1.0384630 1.0437190 1.0490338 1.0501817 :EIG00316: 1.0570599 1.0601297 1.0631529 1.0655268 1.0656458 :EIG00321: 1.0690178 1.0790139 1.0816575 1.1062216 1.1130973 :EIG00326: 1.1183042 1.1183548 1.1297456 1.1394916 1.1426469 :EIG00331: 1.1495157 1.1501037 1.1503458 1.1594644 1.1649917 :EIG00336: 1.1762770 1.1793961 1.1955112 1.1962997 1.1978244 :EIG00341: 1.1992215 1.2044437 1.2048683 1.2075692 1.2102523 :EIG00346: 1.2117607 1.2145782 1.2153593 1.2155492 1.2209679 :EIG00351: 1.2370639 1.2382051 1.2432925 1.2560508 1.2772862 :EIG00356: 1.2879520 1.2886865 1.2978996 1.3049729 1.3146913 :EIG00361: 1.3245301 1.3375318 1.3452780 1.3555216 1.3706975 :EIG00366: 1.3709924 1.3728127 1.3983865 1.4010881 1.4090946 :EIG00371: 1.4240765 1.4248774 1.4331082 1.4333094 1.4423187 :EIG00376: 1.4488554 1.4675302 1.4695946 1.4848393 1.4966763 :EIG00381: 1.5100020 1.5128659 1.5136166 1.5214180 1.5435382 :EIG00386: 1.5547540 1.5633536 1.5700029 1.5700133 1.5763843 :EIG00391: 1.5890023 1.5941826 1.5977459 1.5996176 1.6010617 :EIG00396: 1.6043201 1.6050313 1.6075649 1.6135488 1.6178683 :EIG00401: 1.6215857 1.6224084 1.6359936 1.6379947 1.6570283 :EIG00406: 1.6688269 1.6738965 1.6756502 1.6860516 1.6882530 :EIG00411: 1.6941167 1.7052700 1.7163996 1.7221938 1.7254353 :EIG00416: 1.7537534 1.8037678 1.8080634 1.8097757 1.8100729 :EIG00421: 1.8341805 1.8371864 1.8391148 1.8426403 1.8519674 :EIG00426: 1.8603647 1.8613176 1.8626848 1.8769300 1.8794192 :EIG00431: 1.8830822 1.8844626 1.9103881 1.9330693 1.9474808 :EIG00436: 1.9508010 1.9551004 1.9574775 1.9688349 1.9757953 :EIG00441: 1.9762618 1.9847340 1.9873683 1.9936767 1.9944013 :EIG00446: 1.9993143 2.0054077 2.0093562 2.0205804 2.0236650 :EIG00451: 2.0251605 2.0261982 2.0382473 2.0396814 2.0423887 :EIG00456: 2.0528511 2.0583659 2.0600026 2.0696562 2.0696952 :EIG00461: 2.0754503 2.0787599 2.0839552 2.0861340 2.0894262 :EIG00466: 2.0895028 2.0905666 2.0929795 2.0979901 2.1080065 :EIG00471: 2.1233403 2.1237317 2.1306438 2.1399801 2.1400329 :EIG00476: 2.1469326 2.1538035 2.1592440 2.1669300 2.1680520 :EIG00481: 2.1694311 2.1729684 2.1793251 2.1806608 2.2103157 :EIG00486: 2.2125621 2.2319988 2.2402575 2.2460299 2.2538304 :EIG00491: 2.2580997 2.2651502 2.2694544 2.2713730 2.2793235 :EIG00496: 2.2796317 2.2860607 2.2945170 2.3007489 2.3065141 :EIG00501: 2.3122881 2.3151160 2.3195254 2.3209848 2.3223099 :EIG00506: 2.3245809 2.3362050 2.3406933 2.3426855 2.3444069 :EIG00511: 2.3526998 2.3560324 2.3604058 2.3633847 2.3729969 :EIG00516: 2.3753934 2.3867139 2.3885369 2.3942385 2.3986740 :EIG00521: 2.4012850 2.4127214 2.4149219 2.4207226 2.4222416 :EIG00526: 2.4296087 2.4325093 2.4356413 2.4422015 2.4444661 :EIG00531: 2.4605006 2.4609897 2.4622942 2.4702194 2.4729908 :EIG00536: 2.4803211 2.4817716 2.4844261 2.4866232 2.4907225 :EIG00541: 2.4942515 2.4968410 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2674898 -6.2674898 -6.2674895 -6.2674895 -6.2674651 -6.2674651 -6.2674613 -6.2674613 -6.2673365 -6.2673365 -6.2673364 -6.2673364 -6.2673067 -6.2673067 -6.2673066 -6.2673066 -3.7843806 -3.7843806 -3.7843575 -3.7843575 -3.7843354 -3.7843354 -3.7843341 -3.7843341 -3.7843338 -3.7843338 -3.7843264 -3.7843264 -3.7842989 -3.7842989 -3.7842986 -3.7842985 -3.7823681 -3.7823681 -3.7823587 -3.7823587 -3.7823349 -3.7823349 -3.7823329 -3.7823329 -3.7823297 -3.7823297 -3.7823215 -3.7823215 -3.7823006 -3.7823006 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0.5382799 0.5382799 0.5388462 0.5388462 0.5417657 0.5417657 0.5609905 0.5609905 0.5691515 0.5691515 0.5831390 0.5831390 0.5841521 0.5841522 0.6020846 0.6020846 0.6024712 0.6024712 0.6140963 0.6140963 0.6151308 0.6151308 0.6332230 0.6332230 0.6336307 0.6336307 0.6783524 0.6783524 0.6853657 0.6853657 0.6898992 0.6898992 0.6899626 0.6899626 0.6955654 0.6955654 0.6955724 0.6955724 0.7571359 0.7571359 0.7572287 0.7572287 0.7654312 0.7654312 0.7690087 0.7690087 0.8036108 0.8036108 0.8108660 0.8108660 0.8139820 0.8139820 0.8165057 0.8165057 0.8921107 0.8921107 0.8925838 0.8925838 0.9031431 0.9031431 0.9033563 0.9033563 0.9042702 0.9042702 0.9068322 0.9068322 0.9101900 0.9101900 0.9103225 0.9103225 0.9288066 0.9288066 0.9382178 0.9382178 0.9426547 0.9426547 0.9631184 0.9631184 0.9657363 0.9657363 0.9865821 0.9865821 0.9886049 0.9886049 0.9889736 0.9889736 0.9901013 0.9901013 0.9905913 0.9905913 0.9951214 0.9951214 0.9954758 0.9954758 1.0199829 1.0199829 1.0237257 1.0237257 1.0239963 1.0239963 1.0280071 1.0280071 1.0366804 1.0366804 1.0386117 1.0386117 1.0437829 1.0437829 1.0491973 1.0491973 1.0497414 1.0497414 1.0573069 1.0573069 1.0603576 1.0603576 1.0636010 1.0636010 1.0655930 1.0655930 1.0656774 1.0656774 1.0693133 1.0693133 1.0792522 1.0792522 1.0818561 1.0818561 1.1061829 1.1061829 1.1133871 1.1133871 1.1183168 1.1183168 1.1183386 1.1183386 1.1296585 1.1296585 1.1392063 1.1392063 1.1426725 1.1426725 1.1483824 1.1483824 1.1504378 1.1504378 1.1523241 1.1523241 1.1594740 1.1594740 1.1651689 1.1651689 1.1764032 1.1764032 1.1795935 1.1795935 1.1954997 1.1954997 1.1962531 1.1962532 1.1980960 1.1980960 1.1992465 1.1992465 1.2044824 1.2044824 1.2049101 1.2049101 1.2076856 1.2076856 1.2102607 1.2102607 1.2118203 1.2118203 1.2146364 1.2146364 1.2153837 1.2153837 1.2155581 1.2155581 1.2211748 1.2211748 1.2371333 1.2371333 1.2382644 1.2382644 1.2433406 1.2433406 1.2560933 1.2560933 1.2772755 1.2772755 1.2878454 1.2878454 1.2887027 1.2887027 1.2979030 1.2979030 1.3049800 1.3049800 1.3147088 1.3147088 1.3245977 1.3245977 1.3375411 1.3375411 1.3452587 1.3452587 1.3554229 1.3554229 1.3707491 1.3707491 1.3710369 1.3710369 1.3728114 1.3728114 1.3976297 1.3976297 1.4004330 1.4004330 1.4091575 1.4091575 1.4241398 1.4241398 1.4249820 1.4249820 1.4330794 1.4330794 1.4332611 1.4332611 1.4418313 1.4418313 1.4483138 1.4483138 1.4669848 1.4669848 1.4688222 1.4688222 1.4849328 1.4849328 1.4968249 1.4968249 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57902 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048214.0395 1.0255 1.0255 1.0238 0.6609 1.2550 0.7411 1.2692 1.2696 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1815 5.8323 -3.0847 0.0968 -0.7293 13.9986 -3.6480 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1771 0.1384 0.2033 4.9514 0.4367 0.0409 0.2600 QXX QXY QYY QZZ UP TO R :VZZ001: -3.68735 0.00130 -3.73537 7.42272 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048214.0395 1.0255 1.0255 1.0237 0.6611 1.2543 0.7409 1.2711 1.2714 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1815 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6480 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1769 0.1384 0.2035 4.9514 0.4367 0.0409 0.2601 QXX QXY QYY QZZ UP TO R :VZZ002: -3.69670 -0.02084 -3.72688 7.42359 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3967 0.1504 0.0142 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3431 0.1749 0.3417 0.1452 0.3163 0.0131 0.3053 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49939 -0.00053 3.49740 -6.99679 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521643 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3094 0.1646 0.3035 0.1562 0.2901 0.0131 0.2890 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60237 3.70221 3.60781 -7.21017 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521712 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0337 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2285 -0.5907 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3094 0.1646 0.3035 0.1562 0.2901 0.0131 0.2891 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60294 -3.70283 3.60727 -7.21021 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440411 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7690 0.0205 0.0053 1.3354 1.3354 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1119 0.0028 -1.6844 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2231 3.7566 0.2700 0.0177 0.4157 0.0048 0.3714 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15168 -0.00115 -6.15602 12.30770 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386706 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7160 0.0129 0.0030 1.2950 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1817 3.6930 0.2597 0.0109 0.3795 0.0025 0.3909 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34255 -0.06648 -4.34648 8.68903 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386755 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7161 0.0129 0.0030 1.2958 1.2958 1.1543 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1815 3.6931 0.2596 0.0109 0.3795 0.0025 0.3909 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34360 0.06555 -4.34509 8.68868 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479824 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7928 0.0280 0.0065 1.2530 1.2532 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0389 0.2715 3.7672 0.2825 0.0240 0.4437 0.0055 0.4038 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36424 8.70182 3.36639 -6.73063 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479788 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6504 3.7927 0.0280 0.0065 1.2531 1.2530 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0389 0.2715 3.7672 0.2826 0.0240 0.4437 0.0055 0.4038 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36885 -8.70159 3.36309 -6.73195 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000025 :SUM : SUM OF EIGENVALUES = -720.993561629 :XSUM : SUM OF EIGENVALUES = -721.576900636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1622482098 Phidc= 93.8443802714 Eimp-TrlogGimp= -42.9569185507 Tr(Sigma*G)/2-Phidc= -50.6821320616 = 17.5278636787 sum_i Sigma_oo(i)*n(i)/2= 43.4435135265 *n/2= 44.0989679466 :EORB -29.8005466079 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 290.684771869 0.000000000 0.000000000 290.684771869 :1S 001: 1S -5586.621709060 Ry :2S 001: 2S -975.812973306 Ry :2PP001: 2P* -934.593484323 Ry :2P 001: 2P -814.948788706 Ry :3S 001: 3S -227.532324539 Ry :3PP001: 3P* -209.094656679 Ry :3P 001: 3P -182.895214452 Ry :3DD001: 3D* -152.166972547 Ry :3D 001: 3D -146.506255048 Ry :4S 001: 4S -47.827605355 Ry :4PP001: 4P* -40.051406223 Ry :4P 001: 4P -33.854886264 Ry :4DD001: 4D* -21.123329470 Ry :4D 001: 4D -19.973158639 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 290.734621693 0.000000000 0.000000000 -290.734621693 :1S 002: 1S -5586.621758431 Ry :2S 002: 2S -975.813022032 Ry :2PP002: 2P* -934.593533206 Ry :2P 002: 2P -814.948837483 Ry :3S 002: 3S -227.532370258 Ry :3PP002: 3P* -209.094702720 Ry :3P 002: 3P -182.895259898 Ry :3DD002: 3D* -152.167018904 Ry :3D 002: 3D -146.506301248 Ry :4S 002: 4S -47.827639303 Ry :4PP002: 4P* -40.051440024 Ry :4P 002: 4P -33.854918471 Ry :4DD002: 4D* -21.123361326 Ry :4D 002: 4D -19.973190007 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.021106115 0.000000000 0.000000000 0.021106115 :1S 003: 1S -1169.777728886 Ry :2S 003: 2S -157.388499171 Ry :2PP003: 2P* -143.126750186 Ry :2P 003: 2P -138.098742172 Ry :3S 003: 3S -23.387221566 Ry :3PP003: 3P* -18.208441831 Ry :3P 003: 3P -17.437673999 Ry :3DD003: 3D* -8.350842784 Ry :3D 003: 3D -8.216346930 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.097721523 0.000000000 0.000000000 117.097721523 :1S 004: 1S -1169.801970216 Ry :2S 004: 2S -157.412545187 Ry :2PP004: 2P* -143.150806745 Ry :2P 004: 2P -138.122795181 Ry :3S 004: 3S -23.411420848 Ry :3PP004: 3P* -18.232641719 Ry :3P 004: 3P -17.461879537 Ry :3DD004: 3D* -8.375029473 Ry :3D 004: 3D -8.240535661 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.076549361 0.000000000 0.000000000 -117.076549361 :1S 005: 1S -1169.801849436 Ry :2S 005: 2S -157.412431037 Ry :2PP005: 2P* -143.150691565 Ry :2P 005: 2P -138.122680177 Ry :3S 005: 3S -23.411315687 Ry :3PP005: 3P* -18.232536536 Ry :3P 005: 3P -17.461774629 Ry :3DD005: 3D* -8.374924620 Ry :3D 005: 3D -8.240430910 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004544263 0.000000000 0.000000000 -0.004544263 :1S 006: 1S -36.581323630 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.253624456 0.000000000 0.000000000 -299.253624456 :1S 007: 1S -36.574299146 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.246340358 0.000000000 0.000000000 299.246340358 :1S 008: 1S -36.574329592 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.855471059 186.464099816 -186.399872193 25.192214587 :1S 009: 1S -36.597957565 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.861500546 186.442696532 186.430571149 25.186852175 :1S 010: 1S -36.597925489 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981616 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.298882 0.000000 5496469.524815 5504161.823697 :RTO002: 2 7692.306628 0.000000 5496469.537163 5504161.843791 :RTO003: 3 163.736003 0.000000 72195.842063 72359.578066 :RTO004: 4 163.941313 0.000000 72195.838434 72359.779747 :RTO005: 5 163.940158 0.000000 72195.837862 72359.778021 :RTO006: 6 14.952594 0.000000 304.078956 319.031550 :RTO007: 7 15.123657 0.000000 304.083568 319.207225 :RTO008: 8 15.123774 0.000000 304.083574 319.207349 :RTO009: 9 14.997724 0.000000 304.067182 319.064907 :RTO010: 10 14.997452 0.000000 304.067182 319.064634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4025466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2308947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2308841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108490 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214591 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215279 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4404105 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867065 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867546 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4798237 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4797881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99739 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4042948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108483 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215021 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215870 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408469 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868938 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868861 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801618 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007477 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000724 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000264 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000541 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0004657 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001928 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001236 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0003471 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0004001 :DIS : CHARGE DISTANCE ( 0.0007827 for atom 1 spin 1) 0.0003300 :BIG check (qbig,qrms,qtot) 0.261D-03 0.289D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35313 DISTAN 8.532E-03 % :CHARG: CLM CHARGE /ATOM 82.13288 DISTAN 6.181E-04 % Step History 1 1.3236E-01 3.3359E-01 3.7080E-01 1.0000E+00 2 2.0000E-01 5.6595E-01 6.0797E-01 1.0000E+00 3 2.0000E-01 7.2116E-01 6.0445E-01 1.0000E+00 4 2.0000E-01 5.9399E-01 3.6418E-01 1.0000E+00 5 2.0000E-01 4.4177E-01 3.1672E-01 1.0000E+00 6 2.0000E-01 8.7440E-01 7.3054E-01 1.0000E+00 7 2.0000E-01 1.5697E+00 6.8642E-01 1.0000E+00 8 1.7282E-01 1.5697E+00 4.4866E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 3 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.225704E+00 0.000000E+00 8.466231E-01 4.080122E+00 7.110537E+00 0.000000E+00 2 6.968877E-01 0.000000E+00 8.527256E-01 1.863136E+00 2.355309E+00 0.000000E+00 3 -1.381151E-01 0.000000E+00 8.859914E-01 1.217882E+00 1.335852E+00 0.000000E+00 4 8.511461E-02 3.903919E-02 8.376718E-01 4.133769E-01 6.369940E-01 0.000000E+00 5 8.511461E-02 -3.903919E-02 9.202118E-01 3.064525E-01 3.972851E-01 0.000000E+00 6 3.368763E-03 1.500656E-03 -1.425029E-01 8.445988E-02 9.817949E-02 0.000000E+00 7 3.368763E-03 -1.500656E-03 -1.596211E-01 2.112908E-02 2.609921E-02 0.000000E+00 8 1.463455E-02 0.000000E+00 -6.502208E-02 1.344157E-02 1.582184E-02 0.000000E+00 :INFO : / 0.115D+01 0.126D+01 :INFO : Ratio Explained 2.449E-04 Expected diagonalization 2.7987E+00 1.4061E-02 :INFO : Singular value 7.495E+00 Weight 1.000E+00 Projections -1.482E-03 1.800E-03 :INFO : Singular value 2.297E+00 Weight 1.000E+00 Projections 4.367E-03 -8.514E-04 :INFO : Singular value 1.481E+00 Weight 9.999E-01 Projections 6.713E-04 -3.978E-04 :INFO : Singular value 5.712E-01 Weight 9.994E-01 Projections -6.328E-03 4.762E-03 :INFO : Singular value 3.900E-01 Weight 9.987E-01 Projections 4.925E-04 -1.006E-03 :INFO : Singular value 9.806E-02 Weight 9.799E-01 Projections 5.456E-05 1.112E-03 :INFO : Singular value 2.606E-02 Weight 7.746E-01 Projections 4.436E-03 -6.781E-03 :INFO : Singular value 1.581E-02 Weight 5.585E-01 Projections 2.819E-03 -3.821E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 142.49 9.931E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 145.84 2.627E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.156D+00 0.200D+00 0.400D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 7.60 RED 1.057 PRED 0.449 NEXT 0.375 COND 6.22E-01 :INFOA : Angle MSEC to MSR1 Full 22.77 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.228E-03 |PRATT|= 4.767E-03 ANGLE= 134.9 DEGREES :DIRQ : |MSR1|= 1.287E-03 |PRATT|= 5.077E-03 ANGLE= 134.2 DEGREES :DIR : |MSR1|= 1.779E-03 |PRATT|= 6.964E-03 ANGLE= 134.5 DEGREES :MIX : MSR1 REGULARIZATION: 1.41E-02 GREED: 0.156 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4049097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215353 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215413 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408523 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868954 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868946 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801687 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.33061708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 104.491 0.000 0.000 -104.491 partial forces :FOR002: 2.ATOM 104.542 0.000 0.000 104.542 partial forces :FOR003: 3.ATOM 0.010 0.000 0.000 -0.010 partial forces :FOR004: 4.ATOM 6.202 0.000 0.000 6.202 partial forces :FOR005: 5.ATOM 6.207 0.000 0.000 -6.207 partial forces :FOR006: 6.ATOM 0.007 0.000 0.000 -0.007 partial forces :FOR007: 7.ATOM 89.449 0.000 0.000 89.449 partial forces :FOR008: 8.ATOM 89.425 0.000 0.000 -89.425 partial forces :FOR009: 9.ATOM 79.978 -55.932 55.908 -11.929 partial forces :FOR010: 10.ATOM 80.001 -55.955 -55.921 -11.917 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -104.491 partial forces :FCA002: 2.ATOM 0.000 0.000 104.542 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.010 partial forces :FCA004: 4.ATOM 0.000 0.000 6.202 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.207 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.007 partial forces :FCA007: 7.ATOM 0.000 0.000 89.449 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.425 partial forces :FCA009: 9.ATOM -55.932 55.908 -11.929 partial forces :FCA010: 10.ATOM -55.955 -55.921 -11.917 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -104.490538977 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 104.541658675 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.009531299 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.201948713 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.207367108 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006550333 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.448686416 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.424512204 partial forces :FGL009: 9.ATOM -55.931903397 55.908431680 -11.928699652 partial forces :FGL010: 10.ATOM -55.955076460 -55.920864991 -11.917139973 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73011E-01 :EFG001: EFG = 7.44116 *10**21 V / m**2 V20 TOT/SRF= 6.44424 -0.01115 V22 TOT/SRF= 0.02402 0.00010 V22M TOT/SRF= 0.00129 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69656 0.00129 0.00000 -3.69653 0.00000 0.00000 0.00129 -3.74460 0.00000 0.00000 -3.74464 0.00000 0.00000 0.00000 7.44116 0.00000 0.00000 7.44116 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0268 0.0000 0.0268 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.5 :ETA001: ASYMM. ETA = 0.00647 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73023E-01 :EFG002: EFG = 7.44106 *10**21 V / m**2 V20 TOT/SRF= 6.44415 -0.01115 V22 TOT/SRF= 0.01498 0.00005 V22M TOT/SRF= -0.02017 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70555 -0.02017 0.00000 -3.69541 0.00000 0.00000 -0.02017 -3.73551 0.00000 0.00000 -3.74565 0.00000 0.00000 0.00000 7.44106 0.00000 0.00000 7.44106 MAIN DIRECTIONS OF THE EFG 1.0000 0.5029 0.0000 -0.5029 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.7 :ETA002: ASYMM. ETA = 0.00675 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28553E+00 :EFG003: EFG = -7.03259 *10**21 V / m**2 V20 TOT/SRF= -6.09040 -0.04583 V22 TOT/SRF= 0.00101 0.00001 V22M TOT/SRF= -0.00051 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51730 -0.00051 0.00000 3.51742 0.00000 0.00000 -0.00051 3.51529 0.00000 0.00000 3.51517 0.00000 0.00000 0.00000 -7.03259 0.00000 0.00000 -7.03259 MAIN DIRECTIONS OF THE EFG 1.0000 0.2380 0.0000 -0.2380 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.4 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25930E+00 :EFG004: EFG = 7.35123 *10**21 V / m**2 V20 TOT/SRF= -6.27256 -0.04415 V22 TOT/SRF= -0.00245 -0.00000 V22M TOT/SRF= 3.72976 0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61902 3.72976 0.00000 -0.10829 0.00000 0.00000 3.72976 3.62391 0.00000 0.00000 7.35123 0.00000 0.00000 0.00000 -7.24293 0.00000 0.00000 -7.24293 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97054 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25931E+00 :EFG005: EFG = 7.35184 *10**21 V / m**2 V20 TOT/SRF= -6.27250 -0.04415 V22 TOT/SRF= -0.00243 -0.00000 V22M TOT/SRF= -3.73041 -0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61900 -3.73041 0.00000 -0.10898 0.00000 0.00000 -3.73041 3.62386 0.00000 0.00000 7.35184 0.00000 0.00000 0.00000 -7.24286 0.00000 0.00000 -7.24286 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97035 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63220E+00 :EFG006: EFG = 13.48460 *10**21 V / m**2 V20 TOT/SRF= 11.67800 0.94686 V22 TOT/SRF= 0.00219 0.00004 V22M TOT/SRF= -0.00115 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74010 -0.00115 0.00000 -6.73982 0.00000 0.00000 -0.00115 -6.74449 0.00000 0.00000 -6.74477 0.00000 0.00000 0.00000 13.48460 0.00000 0.00000 13.48460 MAIN DIRECTIONS OF THE EFG 1.0000 0.2461 0.0000 -0.2461 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.8 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67829E+00 :EFG007: EFG = 9.39897 *10**21 V / m**2 V20 TOT/SRF= 8.13975 0.58882 V22 TOT/SRF= 0.00171 0.00003 V22M TOT/SRF= -0.06697 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69778 -0.06697 0.00000 -4.63250 0.00000 0.00000 -0.06697 -4.70119 0.00000 0.00000 -4.76647 0.00000 0.00000 0.00000 9.39897 0.00000 0.00000 9.39897 MAIN DIRECTIONS OF THE EFG 1.0000 0.9748 0.0000 -0.9748 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01425 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67828E+00 :EFG008: EFG = 9.39887 *10**21 V / m**2 V20 TOT/SRF= 8.13966 0.58882 V22 TOT/SRF= 0.00102 0.00001 V22M TOT/SRF= 0.06600 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69841 0.06600 0.00000 -4.63342 0.00000 0.00000 0.06600 -4.70045 0.00000 0.00000 -4.76544 0.00000 0.00000 0.00000 9.39887 0.00000 0.00000 9.39887 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9847 0.0000 0.9847 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01405 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58595E+00 :EFG009: EFG = 13.22598 *10**21 V / m**2 V20 TOT/SRF= -6.31622 -0.44405 V22 TOT/SRF= -0.00109 -0.00003 V22M TOT/SRF= 9.57931 0.81621 V21 TOT/SRF= 0.28019 -0.02003 V21M TOT/SRF= -0.28005 0.02005 3.64558 9.57931 0.28019 13.22598 0.00000 0.00000 9.57931 3.64776 -0.28005 0.00000 -5.82571 0.00000 0.28019 -0.28005 -7.29334 0.00000 0.00000 -7.40027 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1909 1.0000 -0.9999 0.1909 0.0000 0.3817 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11905 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58598E+00 :EFG010: EFG = 13.22659 *10**21 V / m**2 V20 TOT/SRF= -6.31755 -0.44407 V22 TOT/SRF= 0.00286 0.00002 V22M TOT/SRF= -9.57915 -0.81620 V21 TOT/SRF= 0.28025 -0.02003 V21M TOT/SRF= 0.28010 -0.02005 3.65030 -9.57915 0.28025 13.22659 0.00000 0.00000 -9.57915 3.64458 0.28010 0.00000 -5.82491 0.00000 0.28025 0.28010 -7.29488 0.00000 0.00000 -7.40168 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1906 -0.9997 1.0000 -0.1906 0.0000 0.3811 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11921 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 399.023913605 0.000000000 0.000000000 -399.023913605 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 399.032733010 0.000000000 0.000000000 399.032733010 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.037422058 0.000000000 0.000000000 -0.037422058 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 111.353027672 0.000000000 0.000000000 -111.353027672 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 111.383939526 0.000000000 0.000000000 111.383939526 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.001914335 0.000000000 0.000000000 -0.001914335 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.762200806 0.000000000 0.000000000 388.762200806 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.763776039 0.000000000 0.000000000 -388.763776039 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.820807357 -242.448247060 242.358269127 -37.184755872 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.823722750 -242.428369448 -242.381750724 -37.188336529 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341207E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341207E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341149E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341149E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998518E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998518E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197576E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197576E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197633E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197633E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035264E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035264E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5371141E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5371141E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5371714E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5371714E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379244E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379244E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383102E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383102E-02 :DEN : DENSITY INTEGRAL = -143849.35214748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64311 -0.64311 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50480 -0.64311 -0.86169 v5,v5c,v5x -1.50480 -0.64311 -0.86169 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 :VZERX:v0,v0c,v0x -0.08819 0.53767 -0.62586 v5,v5c,v5x -0.08819 0.53767 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 142 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 176 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 168 LOCAL ORBITAL :E1_0004: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 177 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 171 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 216 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 212 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 208 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 211 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 210 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2675635 -6.2675631 -6.2675387 -6.2675349 -6.2674105 :EIG00006: -6.2674105 -6.2673807 -6.2673806 -3.6564029 -3.6563801 :EIG00011: -3.6563522 -3.6563425 -3.6563364 -3.6563291 -3.6563281 :EIG00016: -3.6563093 -3.6550148 -3.6550129 -3.6550102 -3.6550023 :EIG00021: -3.6549954 -3.6549925 -3.6549886 -3.6549867 -3.6549802 :EIG00026: -3.6549690 -3.6549609 -3.6549574 -3.6549562 -3.6549528 :EIG00031: -3.6549451 -3.6549378 -3.6484656 -3.6484318 -3.6484030 :EIG00036: -3.6483957 -3.6483849 -3.6483676 -3.6483590 -3.6483486 :EIG00041: -3.6469330 -3.6469219 -3.6469131 -3.6469055 -3.6468985 :EIG00046: -3.6468974 -3.6468913 -3.6468879 -3.6468868 -3.6468808 :EIG00051: -3.6468777 -3.6468734 -3.6468641 -3.6468630 -3.6468582 :EIG00056: -3.6468520 -3.6381226 -3.6381201 -3.6381065 -3.6380759 :EIG00061: -3.6380653 -3.6380641 -3.6380490 -3.6380485 -3.0929818 :EIG00066: -3.0929379 -3.0928615 -3.0928610 -3.0925758 -3.0925556 :EIG00071: -3.0925298 -3.0925294 -3.0905907 -3.0905811 -3.0905592 :EIG00076: -3.0905529 -3.0905488 -3.0905430 -3.0905204 -3.0905102 :EIG00081: -3.0895754 -3.0895545 -3.0895511 -3.0895393 -3.0895360 :EIG00086: -3.0895140 -3.0895058 -3.0894998 -1.9110723 -1.9110579 :EIG00091: -1.9075403 -1.9075234 -1.9067031 -1.9067031 -1.9066914 :EIG00096: -1.9066914 -1.8842501 -1.8842476 -1.8815866 -1.8815866 :EIG00101: -0.8499639 -0.8482546 -0.8393139 -0.8367548 -0.7925308 :EIG00106: -0.7925277 -0.7812182 -0.7812125 -0.7610074 -0.7609339 :EIG00111: -0.7584290 -0.7583957 -0.7538284 -0.7537591 -0.7529900 :EIG00116: -0.7527009 -0.7411584 -0.7410761 -0.7410712 -0.7346527 :EIG00121: -0.7195482 -0.7125334 -0.7125310 -0.7096015 -0.7060171 :EIG00126: -0.7037803 -0.7037802 -0.7018339 -0.6069735 -0.6064876 :EIG00131: -0.6049940 -0.6038314 -0.5961724 -0.5957029 -0.5948217 :EIG00136: -0.5925794 -0.5909456 -0.5904412 -0.5868609 -0.5850925 :EIG00141: -0.5833373 -0.5817168 -0.5786603 -0.5775824 -0.5768672 :EIG00146: -0.5687282 -0.5678778 -0.5678770 -0.5651297 -0.5649895 :EIG00151: -0.5620571 -0.5586342 -0.5574502 -0.5573250 -0.5569690 :EIG00156: -0.5563144 -0.5562749 -0.5558800 -0.5551804 -0.5529390 :EIG00161: -0.5489010 -0.5488984 -0.5303258 -0.5296291 0.0148591 :EIG00166: 0.0148747 0.0149369 0.0149779 0.0209645 0.0209832 :EIG00171: 0.0210774 0.0211202 0.0933971 0.0937037 0.0937259 :EIG00176: 0.0965927 0.1004055 0.1004277 0.1219991 0.1220207 :EIG00181: 0.1671635 0.1672361 0.1695534 0.1696107 0.1846918 :EIG00186: 0.1848632 0.1871918 0.1873781 0.2249479 0.2261106 :EIG00191: 0.2267373 0.2271432 0.2274230 0.2325358 0.2332742 :EIG00196: 0.2336356 0.2338008 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1.0280051 1.0280051 1.0366710 1.0366710 1.0386160 1.0386160 1.0437824 1.0437824 1.0491872 1.0491872 1.0497328 1.0497328 1.0573027 1.0573027 1.0603477 1.0603477 1.0635905 1.0635905 1.0655954 1.0655954 1.0656799 1.0656799 1.0693108 1.0693108 1.0792558 1.0792558 1.0818601 1.0818601 1.1061841 1.1061841 1.1133837 1.1133837 1.1183201 1.1183201 1.1183371 1.1183371 1.1296510 1.1296510 1.1392018 1.1392018 1.1426774 1.1426774 1.1483887 1.1483887 1.1504448 1.1504448 1.1523297 1.1523297 1.1594693 1.1594693 1.1651675 1.1651675 1.1763970 1.1763970 1.1795862 1.1795862 1.1954960 1.1954960 1.1962472 1.1962472 1.1980976 1.1980977 1.1992451 1.1992451 1.2044764 1.2044764 1.2049023 1.2049023 1.2076785 1.2076785 1.2102529 1.2102529 1.2118123 1.2118123 1.2146321 1.2146321 1.2153800 1.2153800 1.2155547 1.2155547 1.2211718 1.2211718 1.2371283 1.2371283 1.2382646 1.2382646 1.2433413 1.2433413 1.2560904 1.2560904 1.2772717 1.2772717 1.2878443 1.2878443 1.2887055 1.2887055 1.2979053 1.2979053 1.3049789 1.3049789 1.3147110 1.3147110 1.3245921 1.3245921 1.3375350 1.3375350 1.3452516 1.3452516 1.3554177 1.3554177 1.3707477 1.3707477 1.3710356 1.3710356 1.3728087 1.3728087 1.3976325 1.3976325 1.4004355 1.4004355 1.4091586 1.4091586 1.4241371 1.4241371 1.4249791 1.4249791 1.4330804 1.4330804 1.4332622 1.4332622 1.4418388 1.4418388 1.4483165 1.4483165 1.4669854 1.4669854 1.4688195 1.4688195 1.4849364 1.4849364 1.4968284 1.4968284 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57937 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048214.0395 1.0255 1.0255 1.0238 0.6610 1.2555 0.7412 1.2688 1.2693 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1683 0.1384 0.2056 4.9514 0.4370 0.0409 0.2610 QXX QXY QYY QZZ UP TO R :VZZ001: -3.72207 0.00100 -3.77035 7.49242 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048214.0395 1.0255 1.0255 1.0238 0.6612 1.2548 0.7411 1.2708 1.2711 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1685 0.1384 0.2055 4.9514 0.4369 0.0409 0.2610 QXX QXY QYY QZZ UP TO R :VZZ002: -3.73128 -0.02116 -3.76115 7.49243 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7732 1.7732 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2216 -0.5657 0.0052 -0.7856 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3459 0.1749 0.3408 0.1452 0.3175 0.0131 0.3056 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49917 -0.00056 3.49717 -6.99634 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521753 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3932 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3114 0.1646 0.3036 0.1562 0.2919 0.0131 0.2906 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60226 3.70260 3.60728 -7.20954 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521634 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3930 0.1622 0.0143 1.7719 1.7719 1.7254 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7469 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3114 0.1646 0.3037 0.1562 0.2920 0.0131 0.2906 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60252 -3.70339 3.60725 -7.20977 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440451 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7691 0.0205 0.0053 1.3354 1.3355 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1119 0.0028 -1.6844 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2252 3.7566 0.2738 0.0177 0.4203 0.0048 0.3829 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15376 -0.00115 -6.15810 12.31185 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386757 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7161 0.0129 0.0030 1.2951 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1879 3.6931 0.2616 0.0108 0.3873 0.0025 0.3988 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34416 -0.06652 -4.34745 8.69161 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386754 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7161 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1874 3.6931 0.2615 0.0108 0.3872 0.0025 0.3987 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34470 0.06554 -4.34679 8.69148 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479832 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7928 0.0280 0.0065 1.2530 1.2531 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2678 3.7672 0.2807 0.0240 0.4399 0.0055 0.4001 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36637 8.70170 3.36849 -6.73486 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479788 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7927 0.0280 0.0065 1.2531 1.2530 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2679 3.7672 0.2807 0.0240 0.4399 0.0055 0.4000 QXX QXY QYY QZZ UP TO R :VZZ010: 3.37087 -8.70135 3.36513 -6.73599 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000017 :SUM : SUM OF EIGENVALUES = -721.010980502 :XSUM : SUM OF EIGENVALUES = -721.613970453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1623810902 Phidc= 93.8705656699 Eimp-TrlogGimp= -42.9559106902 Tr(Sigma*G)/2-Phidc= -50.7081845797 = 17.5278815176 sum_i Sigma_oo(i)*n(i)/2= 43.4447276257 *n/2= 44.1113177761 :EORB -29.8158652074 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 293.217485091 0.000000000 0.000000000 293.217485091 :1S 001: 1S -5586.621969359 Ry :2S 001: 2S -975.813225648 Ry :2PP001: 2P* -934.593738838 Ry :2P 001: 2P -814.949041826 Ry :3S 001: 3S -227.532550276 Ry :3PP001: 3P* -209.094884786 Ry :3P 001: 3P -182.895438570 Ry :3DD001: 3D* -152.167203161 Ry :3D 001: 3D -146.506484495 Ry :4S 001: 4S -47.827764523 Ry :4PP001: 4P* -40.051564711 Ry :4P 001: 4P -33.855036339 Ry :4DD001: 4D* -21.123477818 Ry :4D 001: 4D -19.973304406 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.212658517 0.000000000 0.000000000 -293.212658517 :1S 002: 1S -5586.621993251 Ry :2S 002: 2S -975.813247806 Ry :2PP002: 2P* -934.593761408 Ry :2P 002: 2P -814.949064128 Ry :3S 002: 3S -227.532569016 Ry :3PP002: 3P* -209.094903776 Ry :3P 002: 3P -182.895457204 Ry :3DD002: 3D* -152.167222417 Ry :3D 002: 3D -146.506503630 Ry :4S 002: 4S -47.827779862 Ry :4PP002: 4P* -40.051580073 Ry :4P 002: 4P -33.855051514 Ry :4DD002: 4D* -21.123493030 Ry :4D 002: 4D -19.973319568 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.027359542 0.000000000 0.000000000 0.027359542 :1S 003: 1S -1169.777780231 Ry :2S 003: 2S -157.388543521 Ry :2PP003: 2P* -143.126795728 Ry :2P 003: 2P -138.098787509 Ry :3S 003: 3S -23.387252471 Ry :3PP003: 3P* -18.208472811 Ry :3P 003: 3P -17.437704593 Ry :3DD003: 3D* -8.350873679 Ry :3D 003: 3D -8.216377687 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.410264369 0.000000000 0.000000000 117.410264369 :1S 004: 1S -1169.801944956 Ry :2S 004: 2S -157.412519763 Ry :2PP004: 2P* -143.150781470 Ry :2P 004: 2P -138.122769882 Ry :3S 004: 3S -23.411392215 Ry :3PP004: 3P* -18.232613157 Ry :3P 004: 3P -17.461850926 Ry :3DD004: 3D* -8.375001204 Ry :3D 004: 3D -8.240507377 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.433029986 0.000000000 0.000000000 -117.433029986 :1S 005: 1S -1169.801939660 Ry :2S 005: 2S -157.412513846 Ry :2PP005: 2P* -143.150775674 Ry :2P 005: 2P -138.122764066 Ry :3S 005: 3S -23.411384700 Ry :3PP005: 3P* -18.232605658 Ry :3P 005: 3P -17.461843386 Ry :3DD005: 3D* -8.374993738 Ry :3D 005: 3D -8.240499897 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004493373 0.000000000 0.000000000 -0.004493373 :1S 006: 1S -36.581305634 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.266454750 0.000000000 0.000000000 -299.266454750 :1S 007: 1S -36.574315703 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.267581943 0.000000000 0.000000000 299.267581943 :1S 008: 1S -36.574324269 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.901769471 186.496237628 -186.431501053 25.207067153 :1S 009: 1S -36.597935498 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.900397657 186.469042665 186.456758424 25.207023711 :1S 010: 1S -36.597890519 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981601 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.366106 0.000000 5496469.599908 5504161.966014 :RTO002: 2 7692.348230 0.000000 5496469.604711 5504161.952941 :RTO003: 3 163.737119 0.000000 72195.842826 72359.579946 :RTO004: 4 163.941053 0.000000 72195.838537 72359.779590 :RTO005: 5 163.941046 0.000000 72195.838618 72359.779664 :RTO006: 6 14.952737 0.000000 304.078954 319.031692 :RTO007: 7 15.123793 0.000000 304.083558 319.207351 :RTO008: 8 15.123689 0.000000 304.083555 319.207244 :RTO009: 9 14.997651 0.000000 304.067194 319.064845 :RTO010: 10 14.997491 0.000000 304.067182 319.064673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4016176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2309274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2309206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107754 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215686 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214505 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4404510 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867571 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867540 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4798322 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4797881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99700 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4049097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215353 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215413 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408523 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868954 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868946 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801687 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008556 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008554 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000575 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000514 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0004283 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001463 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001456 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0003403 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0004181 :DIS : CHARGE DISTANCE ( 0.0008556 for atom 1 spin 1) 0.0003413 :BIG check (qbig,qrms,qtot) 0.285D-03 0.308D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35315 DISTAN 8.578E-03 % :CHARG: CLM CHARGE /ATOM 82.13286 DISTAN 6.511E-04 % Step History 1 2.0000E-01 5.6595E-01 6.0797E-01 1.0000E+00 2 2.0000E-01 7.2116E-01 6.0445E-01 1.0000E+00 3 2.0000E-01 5.9399E-01 3.6418E-01 1.0000E+00 4 2.0000E-01 4.4177E-01 3.1672E-01 1.0000E+00 5 2.0000E-01 8.7440E-01 7.3054E-01 1.0000E+00 6 2.0000E-01 1.5697E+00 6.8642E-01 1.0000E+00 7 1.7282E-01 1.0568E+00 4.4866E-01 1.0000E+00 8 1.5612E-01 1.0568E+00 3.7484E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 4 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.226875E+00 0.000000E+00 8.352041E-01 4.377552E+00 7.332944E+00 0.000000E+00 2 4.366932E-01 0.000000E+00 8.703572E-01 1.742701E+00 2.180510E+00 0.000000E+00 3 2.244272E-01 0.000000E+00 8.366499E-01 1.042636E+00 1.239897E+00 0.000000E+00 4 -1.939631E-01 0.000000E+00 9.589821E-01 4.731963E-01 5.832711E-01 0.000000E+00 5 -2.212530E-03 1.792540E-02 -5.007375E-02 2.233304E-01 1.170929E-02 0.000000E+00 6 -2.212530E-03 -1.792540E-02 9.242694E-02 9.774591E-03 1.561763E-01 0.000000E+00 7 1.530383E-02 0.000000E+00 1.877115E-01 4.727926E-02 1.253847E-01 0.000000E+00 8 2.135270E-03 0.000000E+00 -2.421112E-02 8.352994E-02 7.715409E-02 0.000000E+00 :INFO : / 0.123D+01 0.136D+01 :INFO : Ratio Explained 1.669E-04 Expected diagonalization 2.7700E+00 1.0105E-02 :INFO : Singular value 7.505E+00 Weight 1.000E+00 Projections 3.594E-03 2.365E-03 :INFO : Singular value 2.221E+00 Weight 1.000E+00 Projections -8.715E-04 1.532E-03 :INFO : Singular value 1.237E+00 Weight 9.999E-01 Projections -4.999E-03 -7.932E-05 :INFO : Singular value 5.819E-01 Weight 9.997E-01 Projections 1.298E-03 -4.737E-04 :INFO : Singular value 1.937E-01 Weight 9.973E-01 Projections -1.444E-03 -1.582E-03 :INFO : Singular value 1.162E-01 Weight 9.925E-01 Projections 6.447E-03 9.928E-03 :INFO : Singular value 6.486E-02 Weight 9.763E-01 Projections 5.719E-03 4.707E-03 :INFO : Singular value 1.168E-02 Weight 5.721E-01 Projections -5.277E-03 -3.628E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 122.93 1.637E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 117.17 2.900E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.146D+00 0.200D+00 0.376D+00 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 7.53 RED 1.031 PRED 0.375 NEXT 0.399 COND 6.14E-01 :INFOA : Angle MSEC to MSR1 Full 140.24 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.865E-04 |PRATT|= 4.750E-03 ANGLE= 73.7 DEGREES :DIRQ : |MSR1|= 4.932E-04 |PRATT|= 5.348E-03 ANGLE= 80.9 DEGREES :DIR : |MSR1|= 6.927E-04 |PRATT|= 7.153E-03 ANGLE= 77.6 DEGREES :MIX : MSR1 REGULARIZATION: 1.01E-02 GREED: 0.146 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4052258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108271 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215206 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215675 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408369 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868764 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868753 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801517 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.34369714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 105.806 0.000 0.000 -105.806 partial forces :FOR002: 2.ATOM 105.820 0.000 0.000 105.820 partial forces :FOR003: 3.ATOM 0.010 0.000 0.000 -0.010 partial forces :FOR004: 4.ATOM 6.057 0.000 0.000 6.057 partial forces :FOR005: 5.ATOM 6.049 0.000 0.000 -6.049 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.496 0.000 0.000 89.496 partial forces :FOR008: 8.ATOM 89.496 0.000 0.000 -89.496 partial forces :FOR009: 9.ATOM 80.012 -55.952 55.927 -11.978 partial forces :FOR010: 10.ATOM 80.016 -55.959 -55.925 -11.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -105.806 partial forces :FCA002: 2.ATOM 0.000 0.000 105.820 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.010 partial forces :FCA004: 4.ATOM 0.000 0.000 6.057 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.049 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.496 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.496 partial forces :FCA009: 9.ATOM -55.952 55.927 -11.978 partial forces :FCA010: 10.ATOM -55.959 -55.925 -11.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -105.806428514 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 105.820074493 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.010062516 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.057236697 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.049090460 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006407708 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.495746056 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.496194096 partial forces :FGL009: 9.ATOM -55.952009432 55.926768074 -11.977688719 partial forces :FGL010: 10.ATOM -55.959326783 -55.924992300 -11.981312818 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.72998E-01 :EFG001: EFG = 7.42904 *10**21 V / m**2 V20 TOT/SRF= 6.43373 -0.01121 V22 TOT/SRF= 0.02401 0.00010 V22M TOT/SRF= 0.00130 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69051 0.00130 0.00000 -3.69047 0.00000 0.00000 0.00130 -3.73853 0.00000 0.00000 -3.73856 0.00000 0.00000 0.00000 7.42904 0.00000 0.00000 7.42904 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0271 0.0000 0.0271 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.6 :ETA001: ASYMM. ETA = 0.00647 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73010E-01 :EFG002: EFG = 7.42901 *10**21 V / m**2 V20 TOT/SRF= 6.43371 -0.01121 V22 TOT/SRF= 0.01502 0.00005 V22M TOT/SRF= -0.02011 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69948 -0.02011 0.00000 -3.68940 0.00000 0.00000 -0.02011 -3.72953 0.00000 0.00000 -3.73960 0.00000 0.00000 0.00000 7.42901 0.00000 0.00000 7.42901 MAIN DIRECTIONS OF THE EFG 1.0000 0.5011 0.0000 -0.5011 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.6 :ETA002: ASYMM. ETA = 0.00676 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28553E+00 :EFG003: EFG = -7.03361 *10**21 V / m**2 V20 TOT/SRF= -6.09129 -0.04583 V22 TOT/SRF= 0.00101 0.00001 V22M TOT/SRF= -0.00050 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51781 -0.00050 0.00000 3.51793 0.00000 0.00000 -0.00050 3.51580 0.00000 0.00000 3.51568 0.00000 0.00000 0.00000 -7.03361 0.00000 0.00000 -7.03361 MAIN DIRECTIONS OF THE EFG 1.0000 0.2352 0.0000 -0.2352 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.2 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25930E+00 :EFG004: EFG = 7.35076 *10**21 V / m**2 V20 TOT/SRF= -6.27301 -0.04414 V22 TOT/SRF= -0.00246 -0.00001 V22M TOT/SRF= 3.72903 0.03125 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61927 3.72903 0.00000 -0.10731 0.00000 0.00000 3.72903 3.62418 0.00000 0.00000 7.35076 0.00000 0.00000 0.00000 -7.24345 0.00000 0.00000 -7.24345 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97080 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25932E+00 :EFG005: EFG = 7.35132 *10**21 V / m**2 V20 TOT/SRF= -6.27291 -0.04415 V22 TOT/SRF= -0.00241 0.00000 V22M TOT/SRF= -3.72965 -0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61926 -3.72965 0.00000 -0.10799 0.00000 0.00000 -3.72965 3.62408 0.00000 0.00000 7.35132 0.00000 0.00000 0.00000 -7.24334 0.00000 0.00000 -7.24334 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9994 0.0000 0.9994 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97062 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63220E+00 :EFG006: EFG = 13.48249 *10**21 V / m**2 V20 TOT/SRF= 11.67617 0.94678 V22 TOT/SRF= 0.00219 0.00004 V22M TOT/SRF= -0.00115 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.73905 -0.00115 0.00000 -6.73877 0.00000 0.00000 -0.00115 -6.74343 0.00000 0.00000 -6.74372 0.00000 0.00000 0.00000 13.48249 0.00000 0.00000 13.48249 MAIN DIRECTIONS OF THE EFG 1.0000 0.2462 0.0000 -0.2462 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.8 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67829E+00 :EFG007: EFG = 9.39789 *10**21 V / m**2 V20 TOT/SRF= 8.13881 0.58878 V22 TOT/SRF= 0.00175 0.00003 V22M TOT/SRF= -0.06697 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69720 -0.06697 0.00000 -4.63196 0.00000 0.00000 -0.06697 -4.70070 0.00000 0.00000 -4.76594 0.00000 0.00000 0.00000 9.39789 0.00000 0.00000 9.39789 MAIN DIRECTIONS OF THE EFG 1.0000 0.9742 0.0000 -0.9742 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01426 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67829E+00 :EFG008: EFG = 9.39777 *10**21 V / m**2 V20 TOT/SRF= 8.13871 0.58879 V22 TOT/SRF= 0.00098 0.00001 V22M TOT/SRF= 0.06601 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69791 0.06601 0.00000 -4.63287 0.00000 0.00000 0.06601 -4.69986 0.00000 0.00000 -4.76491 0.00000 0.00000 0.00000 9.39777 0.00000 0.00000 9.39777 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9853 0.0000 0.9853 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01405 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58594E+00 :EFG009: EFG = 13.22347 *10**21 V / m**2 V20 TOT/SRF= -6.31292 -0.44400 V22 TOT/SRF= -0.00109 -0.00003 V22M TOT/SRF= 9.57871 0.81619 V21 TOT/SRF= 0.28012 -0.02004 V21M TOT/SRF= -0.27998 0.02005 3.64368 9.57871 0.28012 13.22347 0.00000 0.00000 9.57871 3.64585 -0.27998 0.00000 -5.82671 0.00000 0.28012 -0.27998 -7.28953 0.00000 0.00000 -7.39676 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1915 1.0000 -0.9999 0.1914 0.0000 0.3829 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11873 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58597E+00 :EFG010: EFG = 13.22411 *10**21 V / m**2 V20 TOT/SRF= -6.31427 -0.44402 V22 TOT/SRF= 0.00285 0.00002 V22M TOT/SRF= -9.57856 -0.81617 V21 TOT/SRF= 0.28021 -0.02003 V21M TOT/SRF= 0.28005 -0.02004 3.64840 -9.57856 0.28021 13.22411 0.00000 0.00000 -9.57856 3.64269 0.28005 0.00000 -5.82590 0.00000 0.28021 0.28005 -7.29109 0.00000 0.00000 -7.39821 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1912 -0.9997 1.0000 -0.1912 0.0000 0.3823 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11890 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 398.555432314 0.000000000 0.000000000 -398.555432314 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 398.578560693 0.000000000 0.000000000 398.578560693 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.037812974 0.000000000 0.000000000 -0.037812974 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 111.197758185 0.000000000 0.000000000 -111.197758185 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 111.217518186 0.000000000 0.000000000 111.217518186 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.000761518 0.000000000 0.000000000 -0.000761518 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.767850861 0.000000000 0.000000000 388.767850861 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.758073035 0.000000000 0.000000000 -388.758073035 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.787557164 -242.423489704 242.334882323 -37.190267873 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.800223875 -242.412210264 -242.364872849 -37.185791746 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341243E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341243E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341186E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341186E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998603E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998603E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197304E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197304E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197291E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197291E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035345E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035345E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5371684E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5371684E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5372281E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5372281E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379354E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379354E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383213E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1383213E-02 :DEN : DENSITY INTEGRAL = -143849.35594316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64312 -0.64312 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50481 -0.64312 -0.86169 v5,v5c,v5x -1.50481 -0.64312 -0.86169 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 157 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 151 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 172 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 173 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 168 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 175 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 174 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 212 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 209 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 214 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2675526 -6.2675523 -6.2675278 -6.2675240 -6.2673997 :EIG00006: -6.2673997 -6.2673699 -6.2673698 -3.6563894 -3.6563666 :EIG00011: -3.6563386 -3.6563290 -3.6563230 -3.6563156 -3.6563147 :EIG00016: -3.6562959 -3.6550058 -3.6550039 -3.6550012 -3.6549933 :EIG00021: -3.6549863 -3.6549835 -3.6549796 -3.6549778 -3.6549711 :EIG00026: -3.6549600 -3.6549519 -3.6549484 -3.6549472 -3.6549438 :EIG00031: -3.6549362 -3.6549288 -3.6484553 -3.6484214 -3.6483927 :EIG00036: -3.6483854 -3.6483745 -3.6483572 -3.6483488 -3.6483384 :EIG00041: -3.6469258 -3.6469147 -3.6469058 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0.7507007 :EIG00281: 0.7603019 0.7641556 0.8034842 0.8108620 0.8139702 :EIG00286: 0.8164430 0.8916755 0.8921407 0.9028381 0.9036311 :EIG00291: 0.9042385 0.9063120 0.9071007 0.9071354 0.9287098 :EIG00296: 0.9381721 0.9426946 0.9631016 0.9656764 0.9845673 :EIG00301: 0.9849543 0.9861895 0.9865750 0.9866995 0.9951290 :EIG00306: 0.9954868 1.0200272 1.0234615 1.0237264 1.0277996 :EIG00311: 1.0366496 1.0384631 1.0437168 1.0490264 1.0501748 :EIG00316: 1.0570557 1.0601232 1.0631459 1.0655258 1.0656448 :EIG00321: 1.0690141 1.0790124 1.0816560 1.1062200 1.1130920 :EIG00326: 1.1183020 1.1183539 1.1297401 1.1394872 1.1426469 :EIG00331: 1.1495162 1.1501044 1.1503453 1.1594605 1.1649884 :EIG00336: 1.1762721 1.1793901 1.1955070 1.1962942 1.1978229 :EIG00341: 1.1992183 1.2044389 1.2048635 1.2075644 1.2102475 :EIG00346: 1.2117560 1.2145732 1.2153558 1.2155459 1.2209643 :EIG00351: 1.2370577 1.2382026 1.2432892 1.2560470 1.2772809 :EIG00356: 1.2879484 1.2886858 1.2978986 1.3049706 1.3146898 :EIG00361: 1.3245233 1.3375250 1.3452706 1.3555154 1.3706937 :EIG00366: 1.3709886 1.3728097 1.3983868 1.4010881 1.4090923 :EIG00371: 1.4240713 1.4248721 1.4331055 1.4333067 1.4423219 :EIG00376: 1.4488552 1.4675286 1.4695903 1.4848397 1.4966764 :EIG00381: 1.5100025 1.5128625 1.5136067 1.5214087 1.5435303 :EIG00386: 1.5547449 1.5633514 1.5700028 1.5700120 1.5763818 :EIG00391: 1.5889997 1.5941784 1.5977405 1.5996098 1.6010569 :EIG00396: 1.6043147 1.6050233 1.6075597 1.6135475 1.6178667 :EIG00401: 1.6215860 1.6224043 1.6359907 1.6379897 1.6570258 :EIG00406: 1.6688275 1.6738928 1.6756468 1.6860522 1.6882490 :EIG00411: 1.6941187 1.7052644 1.7163950 1.7221880 1.7254300 :EIG00416: 1.7537482 1.8037620 1.8080582 1.8097694 1.8100657 :EIG00421: 1.8341793 1.8371832 1.8391099 1.8426352 1.8519747 :EIG00426: 1.8603594 1.8613173 1.8626785 1.8769365 1.8794140 :EIG00431: 1.8830795 1.8844589 1.9103862 1.9330611 1.9474741 :EIG00436: 1.9507960 1.9550968 1.9574732 1.9688282 1.9757882 :EIG00441: 1.9762598 1.9847261 1.9873589 1.9936684 1.9943920 :EIG00446: 1.9993100 2.0054046 2.0093501 2.0205789 2.0236636 :EIG00451: 2.0251570 2.0261930 2.0382429 2.0396760 2.0423824 :EIG00456: 2.0528475 2.0583579 2.0599956 2.0696491 2.0696890 :EIG00461: 2.0754442 2.0787543 2.0839547 2.0861318 2.0894215 :EIG00466: 2.0894994 2.0905624 2.0929789 2.0979880 2.1079980 :EIG00471: 2.1233303 2.1237244 2.1306397 2.1399758 2.1400277 :EIG00476: 2.1469286 2.1537980 2.1592388 2.1669235 2.1680466 :EIG00481: 2.1694247 2.1729631 2.1793198 2.1806548 2.2103154 :EIG00486: 2.2125618 2.2319920 2.2402534 2.2460262 2.2538277 :EIG00491: 2.2580957 2.2651467 2.2694499 2.2713697 2.2793183 :EIG00496: 2.2796260 2.2860573 2.2945096 2.3007424 2.3065090 :EIG00501: 2.3122845 2.3151118 2.3195195 2.3209825 2.3223050 :EIG00506: 2.3245744 2.3362039 2.3406878 2.3426798 2.3444015 :EIG00511: 2.3526942 2.3560283 2.3604001 2.3633792 2.3729946 :EIG00516: 2.3753883 2.3867098 2.3885310 2.3942353 2.3986700 :EIG00521: 2.4012835 2.4127166 2.4149171 2.4207218 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1.0280042 1.0280042 1.0366738 1.0366738 1.0386118 1.0386118 1.0437806 1.0437806 1.0491899 1.0491899 1.0497348 1.0497348 1.0573023 1.0573023 1.0603510 1.0603510 1.0635941 1.0635941 1.0655919 1.0655919 1.0656763 1.0656763 1.0693096 1.0693096 1.0792508 1.0792508 1.0818546 1.0818546 1.1061813 1.1061813 1.1133817 1.1133817 1.1183159 1.1183159 1.1183363 1.1183363 1.1296531 1.1296531 1.1392020 1.1392020 1.1426725 1.1426725 1.1483825 1.1483825 1.1504383 1.1504383 1.1523239 1.1523239 1.1594700 1.1594700 1.1651656 1.1651656 1.1763982 1.1763982 1.1795875 1.1795875 1.1954956 1.1954956 1.1962478 1.1962478 1.1980943 1.1980943 1.1992432 1.1992432 1.2044776 1.2044776 1.2049053 1.2049053 1.2076808 1.2076808 1.2102559 1.2102559 1.2118156 1.2118156 1.2146314 1.2146314 1.2153802 1.2153802 1.2155547 1.2155547 1.2211712 1.2211712 1.2371271 1.2371271 1.2382618 1.2382618 1.2433373 1.2433373 1.2560895 1.2560895 1.2772703 1.2772703 1.2878417 1.2878418 1.2887020 1.2887020 1.2979020 1.2979020 1.3049778 1.3049778 1.3147073 1.3147073 1.3245909 1.3245909 1.3375344 1.3375344 1.3452513 1.3452513 1.3554168 1.3554168 1.3707454 1.3707454 1.3710331 1.3710331 1.3728083 1.3728083 1.3976298 1.3976298 1.4004329 1.4004329 1.4091552 1.4091552 1.4241347 1.4241347 1.4249768 1.4249768 1.4330767 1.4330767 1.4332584 1.4332584 1.4418341 1.4418341 1.4483134 1.4483134 1.4669830 1.4669830 1.4688179 1.4688179 1.4849332 1.4849332 1.4968251 1.4968251 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57726 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048614.0395 1.0255 1.0255 1.0238 0.6609 1.2555 0.7412 1.2690 1.2694 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1706 0.1384 0.2053 4.9517 0.4334 0.0409 0.2624 QXX QXY QYY QZZ UP TO R :VZZ001: -3.72110 0.00109 -3.76913 7.49023 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048514.0395 1.0255 1.0255 1.0238 0.6612 1.2548 0.7411 1.2710 1.2713 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1705 0.1384 0.2053 4.9517 0.4333 0.0409 0.2624 QXX QXY QYY QZZ UP TO R :VZZ002: -3.73029 -0.02117 -3.76016 7.49045 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511003 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3489 0.1749 0.3415 0.1452 0.3189 0.0131 0.3075 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49959 -0.00055 3.49760 -6.99719 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3932 0.1622 0.0143 1.7719 1.7718 1.7255 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3143 0.1646 0.3040 0.1562 0.2936 0.0131 0.2923 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60243 3.70161 3.60755 -7.20998 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521718 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0337 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3144 0.1646 0.3040 0.1562 0.2936 0.0131 0.2924 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60276 -3.70231 3.60735 -7.21011 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440296 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7689 0.0205 0.0053 1.3353 1.3354 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1119 0.0028 -1.6844 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2299 3.7565 0.2720 0.0177 0.4213 0.0048 0.3749 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15151 -0.00115 -6.15584 12.30735 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386711 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7160 0.0129 0.0030 1.2951 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1883 3.6930 0.2622 0.0108 0.3839 0.0025 0.3948 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34315 -0.06651 -4.34672 8.68987 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386725 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7160 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1881 3.6930 0.2621 0.0108 0.3838 0.0025 0.3947 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34394 0.06554 -4.34572 8.68966 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479733 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7927 0.0280 0.0065 1.2530 1.2531 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0389 0.2703 3.7672 0.2829 0.0240 0.4367 0.0055 0.3974 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36441 8.70108 3.36653 -6.73093 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479714 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7926 0.0280 0.0065 1.2531 1.2530 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0389 0.2705 3.7671 0.2830 0.0240 0.4368 0.0055 0.3974 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36890 -8.70075 3.36316 -6.73206 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000024 :SUM : SUM OF EIGENVALUES = -721.013224228 :XSUM : SUM OF EIGENVALUES = -721.602768586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1597866339 Phidc= 93.8894692112 Eimp-TrlogGimp= -43.0043134636 Tr(Sigma*G)/2-Phidc= -50.7296825773 = 17.5274513389 sum_i Sigma_oo(i)*n(i)/2= 43.4427007769 *n/2= 44.1191180385 :EORB -29.8285057979 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 292.872065251 0.000000000 0.000000000 292.872065251 :1S 001: 1S -5586.621967181 Ry :2S 001: 2S -975.813222131 Ry :2PP001: 2P* -934.593735696 Ry :2P 001: 2P -814.949038454 Ry :3S 001: 3S -227.532543833 Ry :3PP001: 3P* -209.094878556 Ry :3P 001: 3P -182.895432044 Ry :3DD001: 3D* -152.167197157 Ry :3D 001: 3D -146.506478389 Ry :4S 001: 4S -47.827755599 Ry :4PP001: 4P* -40.051555804 Ry :4P 001: 4P -33.855027317 Ry :4DD001: 4D* -21.123468799 Ry :4D 001: 4D -19.973295350 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 292.874384095 0.000000000 0.000000000 -292.874384095 :1S 002: 1S -5586.621988378 Ry :2S 002: 2S -975.813242291 Ry :2PP002: 2P* -934.593756107 Ry :2P 002: 2P -814.949058702 Ry :3S 002: 3S -227.532561766 Ry :3PP002: 3P* -209.094896659 Ry :3P 002: 3P -182.895449896 Ry :3DD002: 3D* -152.167215441 Ry :3D 002: 3D -146.506496591 Ry :4S 002: 4S -47.827770789 Ry :4PP002: 4P* -40.051571004 Ry :4P 002: 4P -33.855042325 Ry :4DD002: 4D* -21.123483823 Ry :4D 002: 4D -19.973310321 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.027072013 0.000000000 0.000000000 0.027072013 :1S 003: 1S -1169.777781046 Ry :2S 003: 2S -157.388544594 Ry :2PP003: 2P* -143.126796782 Ry :2P 003: 2P -138.098788566 Ry :3S 003: 3S -23.387253682 Ry :3PP003: 3P* -18.208474038 Ry :3P 003: 3P -17.437705839 Ry :3DD003: 3D* -8.350874987 Ry :3D 003: 3D -8.216379002 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.289521497 0.000000000 0.000000000 117.289521497 :1S 004: 1S -1169.801959087 Ry :2S 004: 2S -157.412533423 Ry :2PP004: 2P* -143.150795156 Ry :2P 004: 2P -138.122783563 Ry :3S 004: 3S -23.411406518 Ry :3PP004: 3P* -18.232627438 Ry :3P 004: 3P -17.461865212 Ry :3DD004: 3D* -8.375015358 Ry :3D 004: 3D -8.240521531 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.304390724 0.000000000 0.000000000 -117.304390724 :1S 005: 1S -1169.801900229 Ry :2S 005: 2S -157.412476882 Ry :2PP005: 2P* -143.150738293 Ry :2P 005: 2P -138.122726755 Ry :3S 005: 3S -23.411352015 Ry :3PP005: 3P* -18.232572948 Ry :3P 005: 3P -17.461810797 Ry :3DD005: 3D* -8.374961079 Ry :3D 005: 3D -8.240467283 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.005157110 0.000000000 0.000000000 -0.005157110 :1S 006: 1S -36.581324827 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.261246906 0.000000000 0.000000000 -299.261246906 :1S 007: 1S -36.574341974 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.258236700 0.000000000 0.000000000 299.258236700 :1S 008: 1S -36.574354766 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.879816153 186.480400504 -186.416041289 25.207871455 :1S 009: 1S -36.597956976 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.881949285 186.456202164 186.443661459 25.205016034 :1S 010: 1S -36.597911538 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.360165 0.000000 5496469.603584 5504161.963749 :RTO002: 2 7692.343238 0.000000 5496469.607102 5504161.950340 :RTO003: 3 163.736460 0.000000 72195.842801 72359.579260 :RTO004: 4 163.941009 0.000000 72195.838535 72359.779544 :RTO005: 5 163.940440 0.000000 72195.838373 72359.778813 :RTO006: 6 14.952727 0.000000 304.078962 319.031689 :RTO007: 7 15.123782 0.000000 304.083579 319.207361 :RTO008: 8 15.123809 0.000000 304.083577 319.207386 :RTO009: 9 14.997538 0.000000 304.067186 319.064724 :RTO010: 10 14.997683 0.000000 304.067176 319.064859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4019599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2312263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2312164 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215545 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215336 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4402963 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867107 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867250 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4797328 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4797140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99786 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4052258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108271 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215206 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215675 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408369 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868764 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868753 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801517 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000668 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000250 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0005816 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001632 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001428 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0004374 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0004840 :DIS : CHARGE DISTANCE ( 0.0010643 for atom 1 spin 1) 0.0004158 :BIG check (qbig,qrms,qtot) 0.355D-03 0.382D-03 0.416D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35314 DISTAN 1.041E-02 % :CHARG: CLM CHARGE /ATOM 82.13286 DISTAN 7.846E-04 % Step History 1 2.0000E-01 7.2116E-01 6.0445E-01 1.0000E+00 2 2.0000E-01 5.9399E-01 3.6418E-01 1.0000E+00 3 2.0000E-01 4.4177E-01 3.1672E-01 1.0000E+00 4 2.0000E-01 8.7440E-01 7.3054E-01 1.0000E+00 5 2.0000E-01 1.5697E+00 6.8642E-01 1.0000E+00 6 1.7282E-01 1.0568E+00 4.4866E-01 1.0000E+00 7 1.5612E-01 1.0314E+00 3.7484E-01 1.0000E+00 8 1.4601E-01 1.0314E+00 3.9858E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 5 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.668460E+00 0.000000E+00 8.988968E-01 4.995533E+00 6.980402E+00 0.000000E+00 2 4.980821E-01 0.000000E+00 8.797712E-01 1.697920E+00 2.611412E+00 0.000000E+00 3 -1.432219E-01 0.000000E+00 9.008382E-01 7.849632E-01 1.069053E+00 0.000000E+00 4 6.084174E-02 4.776290E-02 -5.774233E-02 2.476051E-01 2.556029E-01 0.000000E+00 5 6.084174E-02 -4.776290E-02 5.107823E-02 1.680028E-01 1.188073E-02 0.000000E+00 6 5.550170E-03 0.000000E+00 2.637107E-01 9.129499E-03 8.398154E-02 3.156462E-02 7 1.123970E-03 0.000000E+00 2.515766E-01 5.296437E-02 8.398154E-02 -3.156462E-02 8 4.123561E-04 0.000000E+00 -3.603950E-02 4.388239E-02 5.577513E-02 0.000000E+00 :INFO : / 0.139D+01 0.187D+01 :INFO : Ratio Explained 1.688E-04 Expected diagonalization 3.3649E+00 9.4925E-03 :INFO : Singular value 7.258E+00 Weight 1.000E+00 Projections 8.243E-04 3.031E-03 :INFO : Singular value 2.535E+00 Weight 1.000E+00 Projections -3.245E-03 -1.387E-03 :INFO : Singular value 1.080E+00 Weight 9.999E-01 Projections 1.256E-03 2.958E-04 :INFO : Singular value 2.557E-01 Weight 9.986E-01 Projections -5.090E-04 -4.469E-04 :INFO : Singular value 1.229E-01 Weight 9.941E-01 Projections 2.672E-03 -3.761E-03 :INFO : Singular value 6.749E-02 Weight 9.806E-01 Projections 8.199E-03 8.725E-03 :INFO : Singular value 5.349E-02 Weight 9.695E-01 Projections -5.439E-03 -1.451E-03 :INFO : Singular value 1.179E-02 Weight 6.067E-01 Projections 2.040E-03 -4.167E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 64.26 1.285E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 135.71 1.812E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.15 :INFO : Bounds 0.128D+00 0.200D+00 0.431D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 7.55 RED 1.209 PRED 0.399 NEXT 0.348 COND 5.69E-01 :INFOA : Angle MSEC to MSR1 Full 56.20 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.337E-04 |PRATT|= 5.777E-03 ANGLE= 71.1 DEGREES :DIRQ : |MSR1|= 8.463E-04 |PRATT|= 6.444E-03 ANGLE= 59.5 DEGREES :DIR : |MSR1|= 1.188E-03 |PRATT|= 8.655E-03 ANGLE= 65.1 DEGREES :MIX : MSR1 REGULARIZATION: 9.49E-03 GREED: 0.128 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4049141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107991 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215384 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215153 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408510 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868861 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868827 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801570 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.35890638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 105.683 0.000 0.000 -105.683 partial forces :FOR002: 2.ATOM 105.704 0.000 0.000 105.704 partial forces :FOR003: 3.ATOM 0.011 0.000 0.000 -0.011 partial forces :FOR004: 4.ATOM 6.092 0.000 0.000 6.092 partial forces :FOR005: 5.ATOM 6.087 0.000 0.000 -6.087 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.507 0.000 0.000 89.507 partial forces :FOR008: 8.ATOM 89.500 0.000 0.000 -89.500 partial forces :FOR009: 9.ATOM 80.001 -55.943 55.919 -11.982 partial forces :FOR010: 10.ATOM 80.011 -55.956 -55.921 -11.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -105.683 partial forces :FCA002: 2.ATOM 0.000 0.000 105.704 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.011 partial forces :FCA004: 4.ATOM 0.000 0.000 6.092 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.087 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.507 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.500 partial forces :FCA009: 9.ATOM -55.943 55.919 -11.982 partial forces :FCA010: 10.ATOM -55.956 -55.921 -11.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -105.683367063 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 105.704176598 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.010740961 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.091763312 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.086872538 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.005918628 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.506603955 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.499836335 partial forces :FGL009: 9.ATOM -55.943089200 55.918841034 -11.982396418 partial forces :FGL010: 10.ATOM -55.956008100 -55.921211390 -11.980775712 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.72995E-01 :EFG001: EFG = 7.43560 *10**21 V / m**2 V20 TOT/SRF= 6.43942 -0.01118 V22 TOT/SRF= 0.02407 0.00010 V22M TOT/SRF= 0.00125 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69373 0.00125 0.00000 -3.69370 0.00000 0.00000 0.00125 -3.74187 0.00000 0.00000 -3.74190 0.00000 0.00000 0.00000 7.43560 0.00000 0.00000 7.43560 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0260 0.0000 0.0260 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.5 :ETA001: ASYMM. ETA = 0.00648 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73007E-01 :EFG002: EFG = 7.43551 *10**21 V / m**2 V20 TOT/SRF= 6.43934 -0.01118 V22 TOT/SRF= 0.01499 0.00006 V22M TOT/SRF= -0.02032 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70276 -0.02032 0.00000 -3.69250 0.00000 0.00000 -0.02032 -3.73274 0.00000 0.00000 -3.74300 0.00000 0.00000 0.00000 7.43551 0.00000 0.00000 7.43551 MAIN DIRECTIONS OF THE EFG 1.0000 0.5049 0.0000 -0.5049 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.8 :ETA002: ASYMM. ETA = 0.00679 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28553E+00 :EFG003: EFG = -7.03179 *10**21 V / m**2 V20 TOT/SRF= -6.08971 -0.04583 V22 TOT/SRF= 0.00101 0.00001 V22M TOT/SRF= -0.00051 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51690 -0.00051 0.00000 3.51702 0.00000 0.00000 -0.00051 3.51489 0.00000 0.00000 3.51477 0.00000 0.00000 0.00000 -7.03179 0.00000 0.00000 -7.03179 MAIN DIRECTIONS OF THE EFG 1.0000 0.2409 0.0000 -0.2409 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.5 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25931E+00 :EFG004: EFG = 7.35197 *10**21 V / m**2 V20 TOT/SRF= -6.27251 -0.04415 V22 TOT/SRF= -0.00246 -0.00000 V22M TOT/SRF= 3.73053 0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61897 3.73053 0.00000 -0.10909 0.00000 0.00000 3.73053 3.62390 0.00000 0.00000 7.35197 0.00000 0.00000 0.00000 -7.24288 0.00000 0.00000 -7.24288 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97032 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25930E+00 :EFG005: EFG = 7.35264 *10**21 V / m**2 V20 TOT/SRF= -6.27250 -0.04415 V22 TOT/SRF= -0.00243 -0.00000 V22M TOT/SRF= -3.73121 -0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61899 -3.73121 0.00000 -0.10979 0.00000 0.00000 -3.73121 3.62386 0.00000 0.00000 7.35264 0.00000 0.00000 0.00000 -7.24286 0.00000 0.00000 -7.24286 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97014 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63221E+00 :EFG006: EFG = 13.48558 *10**21 V / m**2 V20 TOT/SRF= 11.67886 0.94685 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00115 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74059 -0.00115 0.00000 -6.74031 0.00000 0.00000 -0.00115 -6.74499 0.00000 0.00000 -6.74527 0.00000 0.00000 0.00000 13.48558 0.00000 0.00000 13.48558 MAIN DIRECTIONS OF THE EFG 1.0000 0.2465 0.0000 -0.2465 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.8 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67829E+00 :EFG007: EFG = 9.39888 *10**21 V / m**2 V20 TOT/SRF= 8.13967 0.58880 V22 TOT/SRF= 0.00169 0.00002 V22M TOT/SRF= -0.06697 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69775 -0.06697 0.00000 -4.63244 0.00000 0.00000 -0.06697 -4.70112 0.00000 0.00000 -4.76643 0.00000 0.00000 0.00000 9.39888 0.00000 0.00000 9.39888 MAIN DIRECTIONS OF THE EFG 1.0000 0.9751 0.0000 -0.9751 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01426 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67829E+00 :EFG008: EFG = 9.39877 *10**21 V / m**2 V20 TOT/SRF= 8.13957 0.58880 V22 TOT/SRF= 0.00104 0.00002 V22M TOT/SRF= 0.06600 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69835 0.06600 0.00000 -4.63338 0.00000 0.00000 0.06600 -4.70042 0.00000 0.00000 -4.76539 0.00000 0.00000 0.00000 9.39877 0.00000 0.00000 9.39877 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9844 0.0000 0.9844 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01405 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58595E+00 :EFG009: EFG = 13.22748 *10**21 V / m**2 V20 TOT/SRF= -6.31771 -0.44406 V22 TOT/SRF= -0.00110 -0.00003 V22M TOT/SRF= 9.57995 0.81622 V21 TOT/SRF= 0.28017 -0.02003 V21M TOT/SRF= -0.28003 0.02005 3.64644 9.57995 0.28017 13.22748 0.00000 0.00000 9.57995 3.64863 -0.28003 0.00000 -5.82563 0.00000 0.28017 -0.28003 -7.29507 0.00000 0.00000 -7.40185 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1906 1.0000 -0.9999 0.1906 0.0000 0.3812 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11916 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58597E+00 :EFG010: EFG = 13.22805 *10**21 V / m**2 V20 TOT/SRF= -6.31901 -0.44408 V22 TOT/SRF= 0.00286 0.00002 V22M TOT/SRF= -9.57977 -0.81620 V21 TOT/SRF= 0.28022 -0.02003 V21M TOT/SRF= 0.28008 -0.02005 3.65115 -9.57977 0.28022 13.22805 0.00000 0.00000 -9.57977 3.64542 0.28008 0.00000 -5.82483 0.00000 0.28022 0.28008 -7.29656 0.00000 0.00000 -7.40322 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1903 -0.9997 1.0000 -0.1904 0.0000 0.3807 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11932 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 398.599550002 0.000000000 0.000000000 -398.599550002 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 398.610486352 0.000000000 0.000000000 398.610486352 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.002036248 0.000000000 0.000000000 -0.002036248 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 111.152077775 0.000000000 0.000000000 -111.152077775 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 111.152105764 0.000000000 0.000000000 111.152105764 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.001415333 0.000000000 0.000000000 -0.001415333 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.761931769 0.000000000 0.000000000 388.761931769 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.775106203 0.000000000 0.000000000 -388.775106203 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.810670337 -242.443044616 242.353195979 -37.157729936 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.796746693 -242.410657342 -242.364183324 -37.168163504 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341355E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341355E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341298E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341298E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998326E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998326E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197905E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197905E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5198002E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5198002E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035073E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035073E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369919E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369919E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370494E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370494E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378833E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378833E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382688E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382688E-02 :DEN : DENSITY INTEGRAL = -143849.37831540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64311 -0.64311 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50481 -0.64311 -0.86170 v5,v5c,v5x -1.50481 -0.64311 -0.86170 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 147 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 159 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 146 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 174 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 180 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 173 LOCAL ORBITAL :E1_0004: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 174 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 178 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 212 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 208 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 212 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2675149 -6.2675146 -6.2674902 -6.2674863 -6.2673620 :EIG00006: -6.2673619 -6.2673321 -6.2673320 -3.6563444 -3.6563217 :EIG00011: -3.6562945 -3.6562842 -3.6562765 -3.6562699 -3.6562688 :EIG00016: -3.6562498 -3.6549586 -3.6549571 -3.6549538 -3.6549464 :EIG00021: -3.6549389 -3.6549354 -3.6549319 -3.6549292 -3.6549240 :EIG00026: -3.6549131 -3.6549037 -3.6549001 -3.6548988 -3.6548952 :EIG00031: -3.6548877 -3.6548806 -3.6484073 -3.6483738 -3.6483437 :EIG00036: -3.6483368 -3.6483270 -3.6483101 -3.6482996 -3.6482889 :EIG00041: -3.6468761 -3.6468649 -3.6468567 -3.6468489 -3.6468404 :EIG00046: -3.6468391 -3.6468341 -3.6468294 -3.6468287 -3.6468241 :EIG00051: -3.6468211 -3.6468162 -3.6468055 -3.6468051 -3.6467997 :EIG00056: -3.6467932 -3.6380633 -3.6380600 -3.6380447 -3.6380159 :EIG00061: -3.6380060 -3.6380035 -3.6379872 -3.6379870 -3.0929329 :EIG00066: -3.0928890 -3.0928126 -3.0928121 -3.0925269 -3.0925067 :EIG00071: -3.0924808 -3.0924805 -3.0905495 -3.0905403 -3.0905181 :EIG00076: -3.0905118 -3.0905079 -3.0905022 -3.0904793 -3.0904695 :EIG00081: -3.0895343 -3.0895134 -3.0895100 -3.0894984 -3.0894951 :EIG00086: -3.0894730 -3.0894648 -3.0894590 -1.9110775 -1.9110630 :EIG00091: -1.9075455 -1.9075286 -1.9067082 -1.9067082 -1.9066965 :EIG00096: -1.9066965 -1.8842615 -1.8842591 -1.8815982 -1.8815982 :EIG00101: -0.8499748 -0.8482657 -0.8393239 -0.8367653 -0.7925426 :EIG00106: -0.7925396 -0.7812299 -0.7812242 -0.7610171 -0.7609462 :EIG00111: -0.7584376 -0.7584117 -0.7538391 -0.7537731 -0.7530016 :EIG00116: -0.7527136 -0.7411573 -0.7410743 -0.7410699 -0.7346504 :EIG00121: -0.7195511 -0.7125368 -0.7125344 -0.7096034 -0.7060198 :EIG00126: -0.7037824 -0.7037823 -0.7018368 -0.6069784 -0.6064925 :EIG00131: -0.6049987 -0.6038362 -0.5961771 -0.5957075 -0.5948269 :EIG00136: -0.5925843 -0.5909505 -0.5904467 -0.5868657 -0.5850979 :EIG00141: -0.5833425 -0.5817219 -0.5786652 -0.5775875 -0.5768731 :EIG00146: -0.5687344 -0.5678833 -0.5678825 -0.5651348 -0.5649944 :EIG00151: -0.5620624 -0.5586430 -0.5574588 -0.5573343 -0.5569782 :EIG00156: -0.5563235 -0.5562834 -0.5558890 -0.5551886 -0.5529442 :EIG00161: -0.5489110 -0.5489084 -0.5303354 -0.5296384 0.0148602 :EIG00166: 0.0148715 0.0149372 0.0149769 0.0209686 0.0209837 :EIG00171: 0.0210806 0.0211220 0.0934096 0.0937091 0.0937314 :EIG00176: 0.0966058 0.1004128 0.1004349 0.1220011 0.1220227 :EIG00181: 0.1671716 0.1672435 0.1695617 0.1696181 0.1846990 :EIG00186: 0.1848700 0.1871991 0.1873849 0.2249478 0.2261037 :EIG00191: 0.2267298 0.2271347 0.2274187 0.2325267 0.2332652 :EIG00196: 0.2336277 0.2337934 0.2349940 0.2500260 0.2500433 :EIG00201: 0.2603855 0.2656107 0.2657863 0.2688572 0.2705689 :EIG00206: 0.2819443 0.3076818 0.3089546 0.3125941 0.3127230 :EIG00211: 0.3158213 0.3263238 0.3307095 0.3307106 0.3626227 :EIG00216: 0.3631926 0.3664772 0.3670734 0.3693202 0.3696045 :EIG00221: 0.3713437 0.3741593 0.3766462 0.3771974 0.3785623 :EIG00226: 0.3787879 0.3826633 0.3846598 0.3891445 0.3923829 :EIG00231: 0.3925774 0.3964506 0.3987573 0.4036805 0.4042131 :EIG00236: 0.4086960 0.4137789 0.4154926 0.4157428 0.4195329 :EIG00241: 0.4204217 0.4232464 0.4239160 0.4248051 0.4299101 :EIG00246: 0.4316635 0.4320670 0.4346595 0.4358442 0.4367764 :EIG00251: 0.4396158 0.4456686 0.4857929 0.4911945 0.4967883 :EIG00256: 0.4996026 0.5298204 0.5300064 0.5338266 0.5340280 :EIG00261: 0.5452200 0.5462081 0.5542099 0.5550557 0.6004763 :EIG00266: 0.6014712 0.6022826 0.6033563 0.6169054 0.6175009 :EIG00271: 0.6201908 0.6207076 0.6723561 0.6793096 0.6849133 :EIG00276: 0.6850212 0.6920900 0.6921295 0.7506279 0.7507132 :EIG00281: 0.7603157 0.7641692 0.8034845 0.8108585 0.8139667 :EIG00286: 0.8164422 0.8916757 0.8921411 0.9028440 0.9036386 :EIG00291: 0.9042432 0.9063124 0.9071006 0.9071340 0.9287083 :EIG00296: 0.9381741 0.9426929 0.9630998 0.9656749 0.9845799 :EIG00301: 0.9849670 0.9862021 0.9865743 0.9867123 0.9951286 :EIG00306: 0.9954864 1.0200283 1.0234596 1.0237244 1.0277981 :EIG00311: 1.0366458 1.0384641 1.0437172 1.0490227 1.0501719 :EIG00316: 1.0570552 1.0601187 1.0631410 1.0655261 1.0656451 :EIG00321: 1.0690154 1.0790136 1.0816577 1.1062198 1.1130951 :EIG00326: 1.1182999 1.1183545 1.1297362 1.1394845 1.1426476 :EIG00331: 1.1495179 1.1501059 1.1503467 1.1594575 1.1649874 :EIG00336: 1.1762687 1.1793867 1.1955036 1.1962906 1.1978211 :EIG00341: 1.1992156 1.2044353 1.2048580 1.2075596 1.2102420 :EIG00346: 1.2117502 1.2145717 1.2153517 1.2155418 1.2209614 :EIG00351: 1.2370577 1.2382009 1.2432898 1.2560446 1.2772803 :EIG00356: 1.2879489 1.2886886 1.2979009 1.3049739 1.3146933 :EIG00361: 1.3245223 1.3375234 1.3452696 1.3555143 1.3706933 :EIG00366: 1.3709879 1.3728087 1.3983869 1.4010881 1.4090904 :EIG00371: 1.4240757 1.4248766 1.4331111 1.4333122 1.4423228 :EIG00376: 1.4488548 1.4675276 1.4695890 1.4848390 1.4966753 :EIG00381: 1.5100052 1.5128653 1.5136123 1.5214154 1.5435313 :EIG00386: 1.5547465 1.5633568 1.5700078 1.5700173 1.5763867 :EIG00391: 1.5890041 1.5941826 1.5977453 1.5996152 1.6010613 :EIG00396: 1.6043211 1.6050281 1.6075662 1.6135515 1.6178699 :EIG00401: 1.6215883 1.6224064 1.6359926 1.6379921 1.6570286 :EIG00406: 1.6688301 1.6738946 1.6756485 1.6860530 1.6882499 :EIG00411: 1.6941183 1.7052665 1.7163948 1.7221889 1.7254325 :EIG00416: 1.7537507 1.8037652 1.8080604 1.8097711 1.8100685 :EIG00421: 1.8341814 1.8371845 1.8391106 1.8426355 1.8519774 :EIG00426: 1.8603620 1.8613172 1.8626812 1.8769389 1.8794175 :EIG00431: 1.8830832 1.8844633 1.9103911 1.9330639 1.9474778 :EIG00436: 1.9507997 1.9550986 1.9574756 1.9688341 1.9757918 :EIG00441: 1.9762679 1.9847290 1.9873617 1.9936713 1.9943938 :EIG00446: 1.9993156 2.0054033 2.0093492 2.0205787 2.0236651 :EIG00451: 2.0251590 2.0261950 2.0382428 2.0396736 2.0423839 :EIG00456: 2.0528502 2.0583585 2.0599977 2.0696517 2.0696895 :EIG00461: 2.0754448 2.0787552 2.0839588 2.0861345 2.0894249 :EIG00466: 2.0895025 2.0905644 2.0929822 2.0979915 2.1080013 :EIG00471: 2.1233346 2.1237288 2.1306443 2.1399799 2.1400307 :EIG00476: 2.1469310 2.1537981 2.1592412 2.1669253 2.1680485 :EIG00481: 2.1694283 2.1729637 2.1793198 2.1806557 2.2103151 :EIG00486: 2.2125615 2.2319937 2.2402572 2.2460292 2.2538299 :EIG00491: 2.2581008 2.2651476 2.2694506 2.2713736 2.2793217 :EIG00496: 2.2796267 2.2860617 2.2945116 2.3007436 2.3065119 :EIG00501: 2.3122855 2.3151130 2.3195205 2.3209858 2.3223059 :EIG00506: 2.3245756 2.3362058 2.3406872 2.3426798 2.3444011 :EIG00511: 2.3526945 2.3560301 2.3604017 2.3633806 2.3729954 :EIG00516: 2.3753890 2.3867113 2.3885320 2.3942366 2.3986710 :EIG00521: 2.4012844 2.4127172 2.4149181 2.4207228 2.4222388 :EIG00526: 2.4296097 2.4325065 2.4356362 2.4421996 2.4444622 :EIG00531: 2.4605013 2.4609908 2.4622944 2.4702199 2.4729906 :EIG00536: 2.4803213 2.4817706 2.4844248 2.4866235 2.4907202 :EIG00541: 2.4942489 2.4968395 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2675149 -6.2675149 -6.2675146 -6.2675146 -6.2674902 -6.2674902 -6.2674863 -6.2674863 -6.2673620 -6.2673620 -6.2673619 -6.2673619 -6.2673321 -6.2673321 -6.2673320 -6.2673320 -3.7844573 -3.7844573 -3.7844317 -3.7844317 -3.7844192 -3.7844192 -3.7844131 -3.7844131 -3.7844097 -3.7844097 -3.7844092 -3.7844092 -3.7843844 -3.7843844 -3.7843841 -3.7843841 -3.7824313 -3.7824313 -3.7824215 -3.7824215 -3.7824080 -3.7824080 -3.7823969 -3.7823969 -3.7823938 -3.7823938 -3.7823920 -3.7823920 -3.7823742 -3.7823742 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-0.5307006 -0.5296926 -0.5296926 -0.5294250 -0.5294250 -0.5139939 -0.5139939 -0.5132017 -0.5132017 0.0134914 0.0134914 0.0135340 0.0135340 0.0136402 0.0136402 0.0136545 0.0136545 0.0180701 0.0180701 0.0181100 0.0181100 0.0182737 0.0182737 0.0182913 0.0182913 0.0909806 0.0909806 0.0923630 0.0923630 0.0923779 0.0923779 0.0940514 0.0940514 0.0994282 0.0994282 0.0994631 0.0994631 0.1220835 0.1220835 0.1221083 0.1221083 0.1663200 0.1663200 0.1663870 0.1663870 0.1720439 0.1720439 0.1720824 0.1720824 0.1783444 0.1783444 0.1785131 0.1785131 0.1910409 0.1910409 0.1911980 0.1911980 0.2097587 0.2097587 0.2124574 0.2124574 0.2141372 0.2141372 0.2148854 0.2148855 0.2303830 0.2303830 0.2356054 0.2356054 0.2446412 0.2446413 0.2452111 0.2452111 0.2456046 0.2456046 0.2458481 0.2458481 0.2489075 0.2489075 0.2497281 0.2497282 0.2560643 0.2560643 0.2587359 0.2587360 0.2694577 0.2694577 0.2728768 0.2728768 0.2741047 0.2741047 0.2859104 0.2859104 0.2988872 0.2988872 0.3000538 0.3000538 0.3137136 0.3137136 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0.5382837 0.5382837 0.5388506 0.5388506 0.5417609 0.5417609 0.5609864 0.5609864 0.5691459 0.5691459 0.5831319 0.5831319 0.5841451 0.5841452 0.6020771 0.6020771 0.6024636 0.6024636 0.6140897 0.6140897 0.6151242 0.6151242 0.6332156 0.6332156 0.6336233 0.6336233 0.6783353 0.6783353 0.6853492 0.6853492 0.6899015 0.6899015 0.6899649 0.6899649 0.6955678 0.6955678 0.6955747 0.6955747 0.7571178 0.7571178 0.7572105 0.7572105 0.7654225 0.7654225 0.7689996 0.7689996 0.8036019 0.8036019 0.8108563 0.8108563 0.8139716 0.8139716 0.8164944 0.8164944 0.8920997 0.8920997 0.8925726 0.8925726 0.9031374 0.9031374 0.9033434 0.9033434 0.9042635 0.9042635 0.9068333 0.9068333 0.9101769 0.9101769 0.9103087 0.9103087 0.9288058 0.9288058 0.9382206 0.9382206 0.9426544 0.9426544 0.9631172 0.9631172 0.9657299 0.9657299 0.9865826 0.9865826 0.9886081 0.9886081 0.9889770 0.9889770 0.9901046 0.9901046 0.9905949 0.9905949 0.9951150 0.9951150 0.9954694 0.9954694 1.0199851 1.0199851 1.0237145 1.0237145 1.0239853 1.0239853 1.0280027 1.0280027 1.0366701 1.0366701 1.0386127 1.0386127 1.0437809 1.0437809 1.0491862 1.0491862 1.0497323 1.0497323 1.0573014 1.0573014 1.0603466 1.0603466 1.0635895 1.0635895 1.0655922 1.0655922 1.0656767 1.0656767 1.0693109 1.0693109 1.0792520 1.0792520 1.0818564 1.0818564 1.1061810 1.1061810 1.1133849 1.1133849 1.1183166 1.1183166 1.1183343 1.1183343 1.1296491 1.1296491 1.1391994 1.1391994 1.1426732 1.1426732 1.1483840 1.1483840 1.1504398 1.1504398 1.1523253 1.1523253 1.1594671 1.1594671 1.1651647 1.1651647 1.1763947 1.1763947 1.1795841 1.1795841 1.1954922 1.1954922 1.1962444 1.1962444 1.1980923 1.1980923 1.1992404 1.1992404 1.2044740 1.2044740 1.2048999 1.2048999 1.2076761 1.2076761 1.2102505 1.2102505 1.2118098 1.2118098 1.2146299 1.2146299 1.2153761 1.2153761 1.2155507 1.2155507 1.2211683 1.2211683 1.2371271 1.2371271 1.2382602 1.2382602 1.2433379 1.2433379 1.2560870 1.2560870 1.2772696 1.2772696 1.2878423 1.2878423 1.2887048 1.2887048 1.2979043 1.2979043 1.3049811 1.3049811 1.3147109 1.3147109 1.3245899 1.3245899 1.3375327 1.3375327 1.3452503 1.3452503 1.3554157 1.3554157 1.3707450 1.3707450 1.3710325 1.3710325 1.3728074 1.3728074 1.3976300 1.3976300 1.4004329 1.4004329 1.4091533 1.4091533 1.4241391 1.4241391 1.4249812 1.4249812 1.4330823 1.4330823 1.4332639 1.4332639 1.4418351 1.4418351 1.4483131 1.4483131 1.4669821 1.4669821 1.4688168 1.4688168 1.4849326 1.4849326 1.4968242 1.4968242 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048314.0395 1.0255 1.0255 1.0238 0.6609 1.2553 0.7412 1.2690 1.2695 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1815 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1644 0.1384 0.2016 4.9515 0.4348 0.0409 0.2626 QXX QXY QYY QZZ UP TO R :VZZ001: -3.70732 0.00137 -3.75586 7.46318 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048314.0395 1.0255 1.0255 1.0238 0.6611 1.2546 0.7410 1.2710 1.2713 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1649 0.1384 0.2017 4.9515 0.4347 0.0409 0.2626 QXX QXY QYY QZZ UP TO R :VZZ002: -3.71665 -0.02091 -3.74650 7.46314 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7732 1.7732 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3477 0.1749 0.3430 0.1452 0.3190 0.0131 0.3077 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49920 -0.00053 3.49720 -6.99640 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3127 0.1646 0.3056 0.1562 0.2940 0.0131 0.2927 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60251 3.70250 3.60754 -7.21005 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521728 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3127 0.1646 0.3056 0.1562 0.2940 0.0131 0.2927 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60263 -3.70314 3.60735 -7.20998 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440392 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7690 0.0205 0.0053 1.3354 1.3355 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1119 0.0028 -1.6844 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2273 3.7566 0.2748 0.0177 0.4203 0.0048 0.3759 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15280 -0.00113 -6.15714 12.30994 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386750 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7161 0.0129 0.0030 1.2951 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1857 3.6931 0.2637 0.0108 0.3838 0.0025 0.3950 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34365 -0.06652 -4.34672 8.69038 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386786 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7161 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1860 3.6931 0.2637 0.0108 0.3838 0.0025 0.3949 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34400 0.06554 -4.34629 8.69029 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479854 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7928 0.0280 0.0065 1.2530 1.2532 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0389 0.2679 3.7673 0.2806 0.0240 0.4401 0.0055 0.3984 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36534 8.70267 3.36747 -6.73281 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479848 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7928 0.0280 0.0065 1.2531 1.2530 1.3552 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0389 0.2682 3.7673 0.2806 0.0240 0.4401 0.0055 0.3984 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36996 -8.70244 3.36422 -6.73419 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000018 :SUM : SUM OF EIGENVALUES = -721.002079069 :XSUM : SUM OF EIGENVALUES = -721.611918346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1459173189 Phidc= 93.8931263933 Eimp-TrlogGimp= -42.9726825914 Tr(Sigma*G)/2-Phidc= -50.7472090744 = 17.5247351608 sum_i Sigma_oo(i)*n(i)/2= 43.4290920668 *n/2= 44.1139992885 :EORB -29.838811189 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 292.957604012 0.000000000 0.000000000 292.957604012 :1S 001: 1S -5586.621904642 Ry :2S 001: 2S -975.813159920 Ry :2PP001: 2P* -934.593673154 Ry :2P 001: 2P -814.948976090 Ry :3S 001: 3S -227.532485416 Ry :3PP001: 3P* -209.094819863 Ry :3P 001: 3P -182.895373767 Ry :3DD001: 3D* -152.167138090 Ry :3D 001: 3D -146.506419465 Ry :4S 001: 4S -47.827702787 Ry :4PP001: 4P* -40.051503054 Ry :4P 001: 4P -33.854975293 Ry :4DD001: 4D* -21.123417000 Ry :4D 001: 4D -19.973243800 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 292.953311267 0.000000000 0.000000000 -292.953311267 :1S 002: 1S -5586.621931543 Ry :2S 002: 2S -975.813185662 Ry :2PP002: 2P* -934.593699170 Ry :2P 002: 2P -814.949001927 Ry :3S 002: 3S -227.532508526 Ry :3PP002: 3P* -209.094843186 Ry :3P 002: 3P -182.895396757 Ry :3DD002: 3D* -152.167161636 Ry :3D 002: 3D -146.506442907 Ry :4S 002: 4S -47.827721418 Ry :4PP002: 4P* -40.051521669 Ry :4P 002: 4P -33.854993464 Ry :4DD002: 4D* -21.123435122 Ry :4D 002: 4D -19.973261790 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000837769 0.000000000 0.000000000 0.000837769 :1S 003: 1S -1169.777804510 Ry :2S 003: 2S -157.388565580 Ry :2PP003: 2P* -143.126818190 Ry :2P 003: 2P -138.098809903 Ry :3S 003: 3S -23.387270617 Ry :3PP003: 3P* -18.208491000 Ry :3P 003: 3P -17.437722688 Ry :3DD003: 3D* -8.350891891 Ry :3D 003: 3D -8.216395865 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.270609367 0.000000000 0.000000000 117.270609367 :1S 004: 1S -1169.801931222 Ry :2S 004: 2S -157.412507086 Ry :2PP004: 2P* -143.150768606 Ry :2P 004: 2P -138.122757050 Ry :3S 004: 3S -23.411381620 Ry :3PP004: 3P* -18.232602546 Ry :3P 004: 3P -17.461840370 Ry :3DD004: 3D* -8.374990586 Ry :3D 004: 3D -8.240496779 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.270344000 0.000000000 0.000000000 -117.270344000 :1S 005: 1S -1169.801968696 Ry :2S 005: 2S -157.412541266 Ry :2PP005: 2P* -143.150803337 Ry :2P 005: 2P -138.122791687 Ry :3S 005: 3S -23.411410266 Ry :3PP005: 3P* -18.232631224 Ry :3P 005: 3P -17.461868893 Ry :3DD005: 3D* -8.375019199 Ry :3D 005: 3D -8.240525336 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004778299 0.000000000 0.000000000 -0.004778299 :1S 006: 1S -36.581307162 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.267812336 0.000000000 0.000000000 -299.267812336 :1S 007: 1S -36.574333421 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.272296685 0.000000000 0.000000000 299.272296685 :1S 008: 1S -36.574344956 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.894733669 186.491751590 -186.426973588 25.199802246 :1S 009: 1S -36.597963117 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.888990157 186.461221190 186.449078686 25.201808583 :1S 010: 1S -36.597937889 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981601 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.331125 0.000000 5496469.596776 5504161.927901 :RTO002: 2 7692.313142 0.000000 5496469.602187 5504161.915329 :RTO003: 3 163.737275 0.000000 72195.843031 72359.580306 :RTO004: 4 163.940760 0.000000 72195.838424 72359.779183 :RTO005: 5 163.941371 0.000000 72195.838744 72359.780115 :RTO006: 6 14.952616 0.000000 304.078963 319.031578 :RTO007: 7 15.123649 0.000000 304.083573 319.207222 :RTO008: 8 15.123934 0.000000 304.083574 319.207508 :RTO009: 9 14.997636 0.000000 304.067218 319.064854 :RTO010: 10 14.997571 0.000000 304.067216 319.064788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4009721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2309646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2309530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107821 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214517 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215440 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4403921 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867499 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867860 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4798536 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4798477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99708 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4049141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107991 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215384 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215153 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408510 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868861 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868827 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801570 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008181 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000370 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000491 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000709 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0004867 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001315 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0000860 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0002846 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0003024 :DIS : CHARGE DISTANCE ( 0.0008361 for atom 2 spin 1) 0.0003074 :BIG check (qbig,qrms,qtot) 0.279D-03 0.287D-03 0.307D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35318 DISTAN 8.928E-03 % :CHARG: CLM CHARGE /ATOM 82.13286 DISTAN 6.609E-04 % Step History 1 2.0000E-01 5.9399E-01 3.6418E-01 1.0000E+00 2 2.0000E-01 4.4177E-01 3.1672E-01 1.0000E+00 3 2.0000E-01 8.7440E-01 7.3054E-01 1.0000E+00 4 2.0000E-01 1.5697E+00 6.8642E-01 1.0000E+00 5 1.7282E-01 1.0568E+00 4.4866E-01 1.0000E+00 6 1.5612E-01 1.0314E+00 3.7484E-01 1.0000E+00 7 1.4601E-01 1.2089E+00 3.9858E-01 1.0000E+00 8 1.2814E-01 1.2089E+00 3.4815E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 6 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.261438E+00 0.000000E+00 8.440249E-01 3.769771E+00 4.871209E+00 0.000000E+00 2 6.728786E-01 2.358442E-01 1.067051E+00 1.831378E+00 2.727414E+00 0.000000E+00 3 6.728786E-01 -2.358442E-01 -2.135854E-01 1.244592E+00 1.662686E+00 0.000000E+00 4 -2.549398E-01 0.000000E+00 -5.592226E-02 8.149309E-01 6.803276E-01 0.000000E+00 5 5.856719E-03 1.397389E-02 2.657972E-01 1.497373E-02 2.259640E-01 0.000000E+00 6 5.856719E-03 -1.397389E-02 1.821571E-01 1.490768E-01 1.365842E-02 0.000000E+00 7 2.001857E-03 0.000000E+00 -2.244128E-02 7.989906E-02 9.575407E-02 1.281778E-02 8 6.795854E-03 0.000000E+00 3.056860E-01 9.537830E-02 9.575407E-02 -1.281778E-02 :INFO : / 0.130D+01 0.299D+01 :INFO : Ratio Explained 4.252E-05 Expected diagonalization 5.7398E+00 2.5000E-04 :INFO : Singular value 5.573E+00 Weight 1.000E+00 Projections -3.309E-03 2.745E-03 :INFO : Singular value 2.600E+00 Weight 1.000E+00 Projections 2.126E-03 1.093E-03 :INFO : Singular value 1.675E+00 Weight 1.000E+00 Projections -5.247E-04 -5.558E-04 :INFO : Singular value 6.493E-01 Weight 1.000E+00 Projections 2.002E-03 -2.874E-03 :INFO : Singular value 2.293E-01 Weight 1.000E+00 Projections 5.123E-03 -1.883E-03 :INFO : Singular value 1.078E-01 Weight 1.000E+00 Projections -2.148E-03 6.121E-03 :INFO : Singular value 8.177E-02 Weight 1.000E+00 Projections 1.827E-03 -1.991E-03 :INFO : Singular value 1.358E-02 Weight 9.997E-01 Projections -3.186E-03 1.349E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 120.45 1.391E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 34.96 1.099E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.12 :INFO : Bounds 0.129D+00 0.200D+00 0.372D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 7.75 RED 0.849 PRED 0.348 NEXT 0.403 COND 1.28E-02 :INFOA : Angle MSEC to MSR1 Full 71.71 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.091E-04 |PRATT|= 5.089E-03 ANGLE= 107.9 DEGREES :DIRQ : |MSR1|= 2.756E-04 |PRATT|= 5.428E-03 ANGLE= 117.5 DEGREES :DIR : |MSR1|= 4.141E-04 |PRATT|= 7.440E-03 ANGLE= 112.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.129 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4049833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298039 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108203 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215370 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215461 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408467 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868830 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868783 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801525 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.36659749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 105.642 0.000 0.000 -105.642 partial forces :FOR002: 2.ATOM 105.657 0.000 0.000 105.657 partial forces :FOR003: 3.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR004: 4.ATOM 6.119 0.000 0.000 6.119 partial forces :FOR005: 5.ATOM 6.118 0.000 0.000 -6.118 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.494 0.000 0.000 89.494 partial forces :FOR008: 8.ATOM 89.503 0.000 0.000 -89.503 partial forces :FOR009: 9.ATOM 80.008 -55.951 55.926 -11.958 partial forces :FOR010: 10.ATOM 80.000 -55.949 -55.915 -11.966 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -105.642 partial forces :FCA002: 2.ATOM 0.000 0.000 105.657 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.001 partial forces :FCA004: 4.ATOM 0.000 0.000 6.119 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.118 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.494 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.503 partial forces :FCA009: 9.ATOM -55.951 55.926 -11.958 partial forces :FCA010: 10.ATOM -55.949 -55.915 -11.966 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -105.641945990 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 105.657175085 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.001198479 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.118531592 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.118238236 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006193632 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.494119433 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.502809518 partial forces :FGL009: 9.ATOM -55.951293026 55.926222391 -11.957927690 partial forces :FGL010: 10.ATOM -55.949436152 -55.915104638 -11.966354921 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73003E-01 :EFG001: EFG = 7.43155 *10**21 V / m**2 V20 TOT/SRF= 6.43591 -0.01120 V22 TOT/SRF= 0.02402 0.00010 V22M TOT/SRF= 0.00126 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69175 0.00126 0.00000 -3.69172 0.00000 0.00000 0.00126 -3.73979 0.00000 0.00000 -3.73983 0.00000 0.00000 0.00000 7.43155 0.00000 0.00000 7.43155 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0262 0.0000 0.0262 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.5 :ETA001: ASYMM. ETA = 0.00647 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73015E-01 :EFG002: EFG = 7.43150 *10**21 V / m**2 V20 TOT/SRF= 6.43587 -0.01120 V22 TOT/SRF= 0.01501 0.00006 V22M TOT/SRF= -0.02021 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70074 -0.02021 0.00000 -3.69057 0.00000 0.00000 -0.02021 -3.73076 0.00000 0.00000 -3.74093 0.00000 0.00000 0.00000 7.43150 0.00000 0.00000 7.43150 MAIN DIRECTIONS OF THE EFG 1.0000 0.5030 0.0000 -0.5030 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.7 :ETA002: ASYMM. ETA = 0.00678 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28553E+00 :EFG003: EFG = -7.03231 *10**21 V / m**2 V20 TOT/SRF= -6.09016 -0.04583 V22 TOT/SRF= 0.00101 0.00001 V22M TOT/SRF= -0.00051 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51716 -0.00051 0.00000 3.51728 0.00000 0.00000 -0.00051 3.51515 0.00000 0.00000 3.51503 0.00000 0.00000 0.00000 -7.03231 0.00000 0.00000 -7.03231 MAIN DIRECTIONS OF THE EFG 1.0000 0.2385 0.0000 -0.2385 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.4 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25931E+00 :EFG004: EFG = 7.35161 *10**21 V / m**2 V20 TOT/SRF= -6.27265 -0.04414 V22 TOT/SRF= -0.00246 -0.00000 V22M TOT/SRF= 3.73009 0.03126 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61905 3.73009 0.00000 -0.10858 0.00000 0.00000 3.73009 3.62398 0.00000 0.00000 7.35161 0.00000 0.00000 0.00000 -7.24303 0.00000 0.00000 -7.24303 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97046 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25932E+00 :EFG005: EFG = 7.35223 *10**21 V / m**2 V20 TOT/SRF= -6.27260 -0.04415 V22 TOT/SRF= -0.00243 -0.00000 V22M TOT/SRF= -3.73075 -0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61906 -3.73075 0.00000 -0.10926 0.00000 0.00000 -3.73075 3.62391 0.00000 0.00000 7.35223 0.00000 0.00000 0.00000 -7.24297 0.00000 0.00000 -7.24297 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97028 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63220E+00 :EFG006: EFG = 13.48500 *10**21 V / m**2 V20 TOT/SRF= 11.67835 0.94683 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00115 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74031 -0.00115 0.00000 -6.74002 0.00000 0.00000 -0.00115 -6.74470 0.00000 0.00000 -6.74498 0.00000 0.00000 0.00000 13.48500 0.00000 0.00000 13.48500 MAIN DIRECTIONS OF THE EFG 1.0000 0.2465 0.0000 -0.2465 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.8 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67830E+00 :EFG007: EFG = 9.39893 *10**21 V / m**2 V20 TOT/SRF= 8.13971 0.58880 V22 TOT/SRF= 0.00173 0.00003 V22M TOT/SRF= -0.06697 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69773 -0.06697 0.00000 -4.63247 0.00000 0.00000 -0.06697 -4.70119 0.00000 0.00000 -4.76646 0.00000 0.00000 0.00000 9.39893 0.00000 0.00000 9.39893 MAIN DIRECTIONS OF THE EFG 1.0000 0.9745 0.0000 -0.9745 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01426 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67829E+00 :EFG008: EFG = 9.39881 *10**21 V / m**2 V20 TOT/SRF= 8.13961 0.58881 V22 TOT/SRF= 0.00099 0.00001 V22M TOT/SRF= 0.06601 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69841 0.06601 0.00000 -4.63339 0.00000 0.00000 0.06601 -4.70040 0.00000 0.00000 -4.76542 0.00000 0.00000 0.00000 9.39881 0.00000 0.00000 9.39881 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9851 0.0000 0.9851 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01405 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58594E+00 :EFG009: EFG = 13.22672 *10**21 V / m**2 V20 TOT/SRF= -6.31646 -0.44405 V22 TOT/SRF= -0.00110 -0.00003 V22M TOT/SRF= 9.57991 0.81622 V21 TOT/SRF= 0.28017 -0.02003 V21M TOT/SRF= -0.28003 0.02005 3.64571 9.57991 0.28017 13.22672 0.00000 0.00000 9.57991 3.64790 -0.28003 0.00000 -5.82617 0.00000 0.28017 -0.28003 -7.29362 0.00000 0.00000 -7.40055 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1909 1.0000 -0.9999 0.1909 0.0000 0.3817 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11903 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58596E+00 :EFG010: EFG = 13.22731 *10**21 V / m**2 V20 TOT/SRF= -6.31777 -0.44407 V22 TOT/SRF= 0.00286 0.00002 V22M TOT/SRF= -9.57974 -0.81620 V21 TOT/SRF= 0.28024 -0.02003 V21M TOT/SRF= 0.28009 -0.02005 3.65043 -9.57974 0.28024 13.22731 0.00000 0.00000 -9.57974 3.64471 0.28009 0.00000 -7.40195 0.00000 0.28024 0.28009 -7.29513 0.00000 0.00000 -5.82536 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1906 0.9997 -0.9997 -0.1906 1.0000 0.0000 1.0000 0.3812 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11919 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 398.783638004 0.000000000 0.000000000 -398.783638004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 398.820412591 0.000000000 0.000000000 398.820412591 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.001631238 0.000000000 0.000000000 -0.001631238 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 111.083808917 0.000000000 0.000000000 -111.083808917 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 111.071672247 0.000000000 0.000000000 111.071672247 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.001599816 0.000000000 0.000000000 -0.001599816 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.787968422 0.000000000 0.000000000 388.787968422 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.793091260 0.000000000 0.000000000 -388.793091260 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.804672372 -242.438169018 242.348580608 -37.163984856 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.797124024 -242.411101857 -242.364160089 -37.168916262 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341295E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341295E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341238E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341238E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998455E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998455E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197745E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197745E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197779E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197779E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035163E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035163E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5370425E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5370425E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5371018E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5371018E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378964E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378964E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382820E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382820E-02 :DEN : DENSITY INTEGRAL = -143849.36201609 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64312 -0.64312 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50481 -0.64312 -0.86169 v5,v5c,v5x -1.50481 -0.64312 -0.86169 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 145 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 173 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 180 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0004: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 173 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 170 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 210 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 204 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 209 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 210 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 210 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2675380 -6.2675376 -6.2675132 -6.2675094 -6.2673848 :EIG00006: -6.2673848 -6.2673550 -6.2673549 -3.6563757 -3.6563533 :EIG00011: -3.6563273 -3.6563161 -3.6563055 -3.6563000 -3.6562986 :EIG00016: -3.6562792 -3.6549918 -3.6549906 -3.6549864 -3.6549799 :EIG00021: -3.6549717 -3.6549675 -3.6549634 -3.6549601 -3.6549566 :EIG00026: -3.6549467 -3.6549347 -3.6549312 -3.6549297 -3.6549258 :EIG00031: -3.6549184 -3.6549116 -3.6484399 -3.6484072 -3.6483745 :EIG00036: -3.6483682 -3.6483604 -3.6483440 -3.6483301 -3.6483190 :EIG00041: -3.6469104 -3.6468993 -3.6468920 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0.3144705 0.3144705 0.3170063 0.3170063 0.3283451 0.3283451 0.3316212 0.3316212 0.3317054 0.3317054 0.3618949 0.3618949 0.3623735 0.3623735 0.3661402 0.3661403 0.3666522 0.3666522 0.3680457 0.3680457 0.3682281 0.3682281 0.3713061 0.3713061 0.3726332 0.3726332 0.3756429 0.3756429 0.3758927 0.3758927 0.3771362 0.3771362 0.3780010 0.3780010 0.3810719 0.3810719 0.3827345 0.3827345 0.3887359 0.3887359 0.3914285 0.3914285 0.3915201 0.3915201 0.3964875 0.3964875 0.3977376 0.3977376 0.4034661 0.4034661 0.4035767 0.4035767 0.4078478 0.4078478 0.4131032 0.4131032 0.4149501 0.4149501 0.4156917 0.4156917 0.4190020 0.4190020 0.4193200 0.4193200 0.4234760 0.4234760 0.4249255 0.4249255 0.4249997 0.4249997 0.4285239 0.4285239 0.4300007 0.4300007 0.4308424 0.4308424 0.4341030 0.4341030 0.4348965 0.4348965 0.4361086 0.4361086 0.4398096 0.4398096 0.4457356 0.4457356 0.4781728 0.4781728 0.4877445 0.4877445 0.4989229 0.4989229 0.5079297 0.5079297 0.5302166 0.5302166 0.5309027 0.5309027 0.5328467 0.5328467 0.5382688 0.5382688 0.5388355 0.5388355 0.5417515 0.5417515 0.5609763 0.5609763 0.5691361 0.5691361 0.5831202 0.5831202 0.5841334 0.5841334 0.6020653 0.6020653 0.6024519 0.6024519 0.6140772 0.6140772 0.6151117 0.6151117 0.6332034 0.6332034 0.6336110 0.6336110 0.6783257 0.6783257 0.6853387 0.6853387 0.6898859 0.6898859 0.6899492 0.6899492 0.6955522 0.6955522 0.6955591 0.6955591 0.7571087 0.7571087 0.7572013 0.7572013 0.7654107 0.7654107 0.7689880 0.7689880 0.8036039 0.8036039 0.8108623 0.8108623 0.8139777 0.8139777 0.8164983 0.8164983 0.8921030 0.8921030 0.8925758 0.8925758 0.9031355 0.9031355 0.9033440 0.9033440 0.9042623 0.9042623 0.9068347 0.9068347 0.9101753 0.9101753 0.9103063 0.9103063 0.9288073 0.9288073 0.9382184 0.9382184 0.9426561 0.9426561 0.9631189 0.9631189 0.9657321 0.9657321 0.9865833 0.9865833 0.9885938 0.9885938 0.9889625 0.9889625 0.9900901 0.9900901 0.9905800 0.9905800 0.9951175 0.9951175 0.9954719 0.9954719 1.0199831 1.0199831 1.0237181 1.0237181 1.0239888 1.0239888 1.0280044 1.0280044 1.0366755 1.0366755 1.0386111 1.0386111 1.0437806 1.0437806 1.0491922 1.0491922 1.0497368 1.0497368 1.0573038 1.0573038 1.0603534 1.0603534 1.0635965 1.0635965 1.0655921 1.0655921 1.0656765 1.0656765 1.0693099 1.0693099 1.0792507 1.0792507 1.0818547 1.0818547 1.1061826 1.1061826 1.1133825 1.1133825 1.1183169 1.1183169 1.1183363 1.1183363 1.1296550 1.1296550 1.1392036 1.1392036 1.1426720 1.1426720 1.1483819 1.1483819 1.1504374 1.1504374 1.1523234 1.1523235 1.1594710 1.1594710 1.1651663 1.1651663 1.1763993 1.1763993 1.1795891 1.1795891 1.1954965 1.1954965 1.1962492 1.1962492 1.1980942 1.1980942 1.1992438 1.1992438 1.2044792 1.2044792 1.2049070 1.2049070 1.2076824 1.2076824 1.2102575 1.2102575 1.2118174 1.2118174 1.2146330 1.2146330 1.2153814 1.2153814 1.2155558 1.2155558 1.2211721 1.2211721 1.2371285 1.2371285 1.2382627 1.2382628 1.2433381 1.2433381 1.2560905 1.2560905 1.2772715 1.2772715 1.2878429 1.2878429 1.2887033 1.2887033 1.2979032 1.2979032 1.3049763 1.3049763 1.3147054 1.3147054 1.3245923 1.3245923 1.3375359 1.3375359 1.3452531 1.3452531 1.3554182 1.3554182 1.3707458 1.3707458 1.3710335 1.3710335 1.3728080 1.3728080 1.3976302 1.3976302 1.4004332 1.4004332 1.4091548 1.4091548 1.4241313 1.4241313 1.4249732 1.4249732 1.4330730 1.4330730 1.4332548 1.4332548 1.4418335 1.4418335 1.4483135 1.4483135 1.4669835 1.4669835 1.4688188 1.4688188 1.4849333 1.4849333 1.4968251 1.4968251 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57720 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048714.0395 1.0255 1.0255 1.0238 0.6609 1.2553 0.7412 1.2692 1.2697 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1669 0.1384 0.2050 4.9519 0.4365 0.0409 0.2596 QXX QXY QYY QZZ UP TO R :VZZ001: -3.69597 0.00142 -3.74405 7.44002 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048714.0395 1.0255 1.0255 1.0238 0.6612 1.2546 0.7410 1.2712 1.2715 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1667 0.1384 0.2050 4.9519 0.4365 0.0409 0.2597 QXX QXY QYY QZZ UP TO R :VZZ002: -3.70523 -0.02073 -3.73493 7.44016 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511007 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3967 0.1504 0.0142 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3459 0.1749 0.3410 0.1452 0.3168 0.0131 0.3051 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49958 -0.00053 3.49758 -6.99716 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521626 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3122 0.1646 0.3038 0.1562 0.2920 0.0131 0.2908 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60266 3.70121 3.60779 -7.21045 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521641 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3122 0.1646 0.3038 0.1562 0.2920 0.0131 0.2909 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60293 -3.70188 3.60754 -7.21047 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440215 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7688 0.0205 0.0053 1.3353 1.3354 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1119 0.0028 -1.6844 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2246 3.7564 0.2751 0.0177 0.4202 0.0048 0.3808 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15029 -0.00113 -6.15462 12.30491 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386704 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7160 0.0129 0.0030 1.2950 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1930 3.6930 0.2619 0.0109 0.3855 0.0025 0.3969 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34262 -0.06650 -4.34593 8.68855 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386702 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7160 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1929 3.6930 0.2619 0.0109 0.3855 0.0025 0.3968 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34318 0.06554 -4.34524 8.68842 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479669 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7926 0.0280 0.0065 1.2530 1.2531 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0389 0.2654 3.7671 0.2807 0.0240 0.4402 0.0055 0.4000 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36282 8.69944 3.36495 -6.72777 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479663 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7926 0.0280 0.0065 1.2531 1.2530 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6674 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0389 0.2655 3.7671 0.2807 0.0240 0.4403 0.0055 0.4000 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36745 -8.69923 3.36170 -6.72915 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000058 :SUM : SUM OF EIGENVALUES = -721.011138065 :XSUM : SUM OF EIGENVALUES = -721.598897688 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1585730618 Phidc= 93.8079789721 Eimp-TrlogGimp= -42.9231560728 Tr(Sigma*G)/2-Phidc= -50.6494059103 = 17.5270613491 sum_i Sigma_oo(i)*n(i)/2= 43.4413462103 *n/2= 44.0798445706 :EORB -29.7813039842 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 293.062468048 0.000000000 0.000000000 293.062468048 :1S 001: 1S -5586.621946230 Ry :2S 001: 2S -975.813200846 Ry :2PP001: 2P* -934.593714318 Ry :2P 001: 2P -814.949017110 Ry :3S 001: 3S -227.532523606 Ry :3PP001: 3P* -209.094858278 Ry :3P 001: 3P -182.895411815 Ry :3DD001: 3D* -152.167176763 Ry :3D 001: 3D -146.506458024 Ry :4S 001: 4S -47.827735114 Ry :4PP001: 4P* -40.051535314 Ry :4P 001: 4P -33.855006780 Ry :4DD001: 4D* -21.123448293 Ry :4D 001: 4D -19.973274846 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 293.073258623 0.000000000 0.000000000 -293.073258623 :1S 002: 1S -5586.621982015 Ry :2S 002: 2S -975.813235344 Ry :2PP002: 2P* -934.593749125 Ry :2P 002: 2P -814.949051715 Ry :3S 002: 3S -227.532554772 Ry :3PP002: 3P* -209.094889734 Ry :3P 002: 3P -182.895442798 Ry :3DD002: 3D* -152.167208515 Ry :3D 002: 3D -146.506489636 Ry :4S 002: 4S -47.827759034 Ry :4PP002: 4P* -40.051559182 Ry :4P 002: 4P -33.855029824 Ry :4DD002: 4D* -21.123471201 Ry :4D 002: 4D -19.973297505 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000157709 0.000000000 0.000000000 0.000157709 :1S 003: 1S -1169.777790879 Ry :2S 003: 2S -157.388553173 Ry :2PP003: 2P* -143.126805584 Ry :2P 003: 2P -138.098797330 Ry :3S 003: 3S -23.387259860 Ry :3PP003: 3P* -18.208480235 Ry :3P 003: 3P -17.437711970 Ry :3DD003: 3D* -8.350881178 Ry :3D 003: 3D -8.216385170 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.215208647 0.000000000 0.000000000 117.215208647 :1S 004: 1S -1169.801932958 Ry :2S 004: 2S -157.412508539 Ry :2PP004: 2P* -143.150770089 Ry :2P 004: 2P -138.122758528 Ry :3S 004: 3S -23.411383058 Ry :3PP004: 3P* -18.232603980 Ry :3P 004: 3P -17.461841800 Ry :3DD004: 3D* -8.374991984 Ry :3D 004: 3D -8.240498175 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.206300416 0.000000000 0.000000000 -117.206300416 :1S 005: 1S -1169.801929796 Ry :2S 005: 2S -157.412504240 Ry :2PP005: 2P* -143.150766020 Ry :2P 005: 2P -138.122754420 Ry :3S 005: 3S -23.411375725 Ry :3PP005: 3P* -18.232596680 Ry :3P 005: 3P -17.461834426 Ry :3DD005: 3D* -8.374984761 Ry :3D 005: 3D -8.240490927 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004895030 0.000000000 0.000000000 -0.004895030 :1S 006: 1S -36.581318528 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.272951177 0.000000000 0.000000000 -299.272951177 :1S 007: 1S -36.574334163 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.274138721 0.000000000 0.000000000 299.274138721 :1S 008: 1S -36.574351366 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.893992241 186.490757816 -186.426157859 25.205397051 :1S 009: 1S -36.597976661 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.890943734 186.462499361 186.450128381 25.205119148 :1S 010: 1S -36.597951533 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981601 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.335984 0.000000 5496469.603638 5504161.939622 :RTO002: 2 7692.348630 0.000000 5496469.611953 5504161.960582 :RTO003: 3 163.736596 0.000000 72195.842931 72359.579527 :RTO004: 4 163.940543 0.000000 72195.838435 72359.778979 :RTO005: 5 163.940811 0.000000 72195.838584 72359.779395 :RTO006: 6 14.952592 0.000000 304.078965 319.031557 :RTO007: 7 15.123928 0.000000 304.083578 319.207506 :RTO008: 8 15.123683 0.000000 304.083581 319.207264 :RTO009: 9 14.997773 0.000000 304.067217 319.064990 :RTO010: 10 14.997702 0.000000 304.067217 319.064919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4022390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2313733 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2313663 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108235 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214422 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214566 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4402146 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867042 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867021 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4796691 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4796628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99723 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4049833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298039 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108203 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215370 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215461 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408467 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3868830 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3868783 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4801525 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4801591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000557 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000466 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0006822 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001791 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0001695 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0004908 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0005085 :DIS : CHARGE DISTANCE ( 0.0011426 for atom 2 spin 1) 0.0004544 :BIG check (qbig,qrms,qtot) 0.381D-03 0.414D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35316 DISTAN 1.096E-02 % :CHARG: CLM CHARGE /ATOM 82.13286 DISTAN 7.945E-04 % Step History 1 2.0000E-01 4.4177E-01 3.1672E-01 1.0000E+00 2 2.0000E-01 8.7440E-01 7.3054E-01 1.0000E+00 3 2.0000E-01 1.5697E+00 6.8642E-01 1.0000E+00 4 1.7282E-01 1.0568E+00 4.4866E-01 1.0000E+00 5 1.5612E-01 1.0314E+00 3.7484E-01 1.0000E+00 6 1.4601E-01 1.2089E+00 3.9858E-01 1.0000E+00 7 1.2814E-01 8.4934E-01 3.4815E-01 1.0000E+00 8 1.2892E-01 8.4934E-01 4.0326E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 7 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 9.290529E-01 0.000000E+00 7.551713E-01 5.075542E+00 4.770388E+00 0.000000E+00 2 3.187391E-01 0.000000E+00 -2.329521E-01 1.813158E+00 2.703005E+00 0.000000E+00 3 -2.669967E-01 0.000000E+00 -1.138340E-01 6.791841E-01 9.998229E-01 0.000000E+00 4 3.505536E-03 4.699197E-02 2.784789E-01 2.067131E-01 2.496158E-01 0.000000E+00 5 3.505536E-03 -4.699197E-02 2.615907E-01 1.505885E-01 1.880566E-01 0.000000E+00 6 1.516559E-04 0.000000E+00 -1.084487E-01 7.420626E-03 8.824544E-03 0.000000E+00 7 2.863249E-03 6.739852E-03 1.864338E-01 3.770564E-02 4.704557E-02 0.000000E+00 8 2.863249E-03 -6.739852E-03 -3.275529E-02 2.968770E-02 2.692631E-02 0.000000E+00 :INFO : / 0.198D+01 0.546D+01 :INFO : Ratio Explained 8.095E-05 Expected diagonalization 6.2286E+00 5.4861E-02 :INFO : Singular value 5.020E+00 Weight 9.999E-01 Projections -1.264E-03 -3.853E-03 :INFO : Singular value 2.718E+00 Weight 9.996E-01 Projections 2.091E-03 2.076E-03 :INFO : Singular value 9.842E-01 Weight 9.969E-01 Projections 3.222E-03 -7.127E-04 :INFO : Singular value 2.596E-01 Weight 9.573E-01 Projections 2.075E-03 -6.980E-04 :INFO : Singular value 1.812E-01 Weight 9.160E-01 Projections 5.765E-04 1.626E-03 :INFO : Singular value 4.687E-02 Weight 4.219E-01 Projections 1.159E-03 3.668E-04 :INFO : Singular value 2.607E-02 Weight 1.842E-01 Projections 1.730E-04 -1.761E-05 :INFO : Singular value 8.762E-03 Weight 2.487E-02 Projections 7.876E-04 2.238E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 98.45 6.529E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 118.72 6.064E-02 :INFOA : Angle MSEC to MSR1 Cauchy 0.84 :INFO : Bounds 0.117D+00 0.200D+00 0.841D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 8.00 RED 1.214 PRED 0.403 NEXT 0.178 COND 6.20E-01 :INFOA : Angle MSEC to MSR1 Full 25.02 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.397E-03 |PRATT|= 6.446E-03 ANGLE= 99.7 DEGREES :DIRQ : |MSR1|= 1.321E-03 |PRATT|= 6.525E-03 ANGLE= 87.8 DEGREES :DIR : |MSR1|= 1.922E-03 |PRATT|= 9.172E-03 ANGLE= 93.8 DEGREES :MIX : MSR1 REGULARIZATION: 5.49E-02 GREED: 0.117 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4035635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297204 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108815 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215159 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216013 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408977 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869190 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869265 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802256 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.31197369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 105.721 0.000 0.000 -105.721 partial forces :FOR002: 2.ATOM 105.747 0.000 0.000 105.747 partial forces :FOR003: 3.ATOM 0.001 0.000 0.000 -0.001 partial forces :FOR004: 4.ATOM 6.131 0.000 0.000 6.131 partial forces :FOR005: 5.ATOM 6.135 0.000 0.000 -6.135 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.515 0.000 0.000 89.515 partial forces :FOR008: 8.ATOM 89.519 0.000 0.000 -89.519 partial forces :FOR009: 9.ATOM 80.003 -55.947 55.922 -11.959 partial forces :FOR010: 10.ATOM 79.998 -55.949 -55.914 -11.964 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -105.721 partial forces :FCA002: 2.ATOM 0.000 0.000 105.747 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.001 partial forces :FCA004: 4.ATOM 0.000 0.000 6.131 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.135 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.515 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.519 partial forces :FCA009: 9.ATOM -55.947 55.922 -11.959 partial forces :FCA010: 10.ATOM -55.949 -55.914 -11.964 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -105.721169956 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 105.747153968 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.001473529 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.131399730 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.134628169 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006494846 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.515017245 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.518952539 partial forces :FGL009: 9.ATOM -55.947411202 55.922422749 -11.958587805 partial forces :FGL010: 10.ATOM -55.948602496 -55.914031708 -11.963797114 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73085E-01 :EFG001: EFG = 7.41530 *10**21 V / m**2 V20 TOT/SRF= 6.42184 -0.01130 V22 TOT/SRF= 0.02423 0.00010 V22M TOT/SRF= 0.00144 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.68342 0.00144 0.00000 -3.68338 0.00000 0.00000 0.00144 -3.73188 0.00000 0.00000 -3.73192 0.00000 0.00000 0.00000 7.41530 0.00000 0.00000 7.41530 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0297 0.0000 0.0297 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.7 :ETA001: ASYMM. ETA = 0.00655 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73096E-01 :EFG002: EFG = 7.41521 *10**21 V / m**2 V20 TOT/SRF= 6.42176 -0.01130 V22 TOT/SRF= 0.01506 0.00005 V22M TOT/SRF= -0.02055 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69254 -0.02055 0.00000 -3.68212 0.00000 0.00000 -0.02055 -3.72267 0.00000 0.00000 -3.73309 0.00000 0.00000 0.00000 7.41521 0.00000 0.00000 7.41521 MAIN DIRECTIONS OF THE EFG 1.0000 0.5069 0.0000 -0.5069 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.9 :ETA002: ASYMM. ETA = 0.00687 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28556E+00 :EFG003: EFG = -7.03222 *10**21 V / m**2 V20 TOT/SRF= -6.09008 -0.04582 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00051 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51712 -0.00051 0.00000 3.51724 0.00000 0.00000 -0.00051 3.51511 0.00000 0.00000 3.51499 0.00000 0.00000 0.00000 -7.03222 0.00000 0.00000 -7.03222 MAIN DIRECTIONS OF THE EFG 1.0000 0.2374 0.0000 -0.2374 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.4 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25930E+00 :EFG004: EFG = 7.35229 *10**21 V / m**2 V20 TOT/SRF= -6.27240 -0.04414 V22 TOT/SRF= -0.00245 -0.00000 V22M TOT/SRF= 3.73092 0.03128 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61892 3.73092 0.00000 -0.10955 0.00000 0.00000 3.73092 3.62382 0.00000 0.00000 7.35229 0.00000 0.00000 0.00000 -7.24274 0.00000 0.00000 -7.24274 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97020 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25934E+00 :EFG005: EFG = 7.35281 *10**21 V / m**2 V20 TOT/SRF= -6.27225 -0.04415 V22 TOT/SRF= -0.00246 -0.00000 V22M TOT/SRF= -3.73152 -0.03129 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61883 -3.73152 0.00000 -0.11024 0.00000 0.00000 -3.73152 3.62375 0.00000 0.00000 7.35281 0.00000 0.00000 0.00000 -7.24257 0.00000 0.00000 -7.24257 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97001 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63220E+00 :EFG006: EFG = 13.48872 *10**21 V / m**2 V20 TOT/SRF= 11.68158 0.94703 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00116 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74216 -0.00116 0.00000 -6.74187 0.00000 0.00000 -0.00116 -6.74656 0.00000 0.00000 -6.74685 0.00000 0.00000 0.00000 13.48872 0.00000 0.00000 13.48872 MAIN DIRECTIONS OF THE EFG 1.0000 0.2468 0.0000 -0.2468 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.9 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67831E+00 :EFG007: EFG = 9.40082 *10**21 V / m**2 V20 TOT/SRF= 8.14135 0.58884 V22 TOT/SRF= 0.00170 0.00004 V22M TOT/SRF= -0.06695 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69871 -0.06695 0.00000 -4.63344 0.00000 0.00000 -0.06695 -4.70212 0.00000 0.00000 -4.76739 0.00000 0.00000 0.00000 9.40082 0.00000 0.00000 9.40082 MAIN DIRECTIONS OF THE EFG 1.0000 0.9749 0.0000 -0.9749 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01425 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67830E+00 :EFG008: EFG = 9.40074 *10**21 V / m**2 V20 TOT/SRF= 8.14128 0.58886 V22 TOT/SRF= 0.00102 -0.00000 V22M TOT/SRF= 0.06598 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69936 0.06598 0.00000 -4.63439 0.00000 0.00000 0.06598 -4.70139 0.00000 0.00000 -4.76636 0.00000 0.00000 0.00000 9.40074 0.00000 0.00000 9.40074 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9847 0.0000 0.9847 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58593E+00 :EFG009: EFG = 13.23227 *10**21 V / m**2 V20 TOT/SRF= -6.32103 -0.44424 V22 TOT/SRF= -0.00110 -0.00003 V22M TOT/SRF= 9.58283 0.81640 V21 TOT/SRF= 0.28023 -0.02004 V21M TOT/SRF= -0.28009 0.02006 3.64835 9.58283 0.28023 13.23227 0.00000 0.00000 9.58283 3.65055 -0.28009 0.00000 -7.40553 0.00000 0.28023 -0.28009 -7.29889 0.00000 0.00000 -5.82675 MAIN DIRECTIONS OF THE EFG 0.9999 -0.1903 1.0000 1.0000 0.1903 -0.9999 0.0000 1.0000 0.3806 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11931 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58596E+00 :EFG010: EFG = 13.23290 *10**21 V / m**2 V20 TOT/SRF= -6.32238 -0.44426 V22 TOT/SRF= 0.00287 0.00002 V22M TOT/SRF= -9.58267 -0.81639 V21 TOT/SRF= 0.28030 -0.02003 V21M TOT/SRF= 0.28015 -0.02005 3.65310 -9.58267 0.28030 13.23290 0.00000 0.00000 -9.58267 3.64736 0.28015 0.00000 -5.82594 0.00000 0.28030 0.28015 -7.30046 0.00000 0.00000 -7.40697 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1900 -0.9997 1.0000 -0.1901 0.0000 0.3800 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11948 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 396.142738740 0.000000000 0.000000000 -396.142738740 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 396.129875523 0.000000000 0.000000000 396.129875523 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.041311854 0.000000000 0.000000000 -0.041311854 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.948726650 0.000000000 0.000000000 -110.948726650 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.958355422 0.000000000 0.000000000 110.958355422 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.002548833 0.000000000 0.000000000 -0.002548833 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.902204217 0.000000000 0.000000000 388.902204217 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.865230610 0.000000000 0.000000000 -388.865230610 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.887184093 -242.500708263 242.409980209 -37.121122541 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.925096621 -242.505911081 -242.461643152 -37.101980670 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341501E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341501E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341442E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341442E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998456E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998456E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5198188E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5198188E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5198190E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5198190E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035081E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035081E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5368875E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5368875E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5369437E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5369437E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378731E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1378731E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382581E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382581E-02 :DEN : DENSITY INTEGRAL = -143849.38943048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64307 -0.64307 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50477 -0.64307 -0.86170 v5,v5c,v5x -1.50477 -0.64307 -0.86170 :VZERY:v0,v0c,v0x -0.08819 0.53766 -0.62585 v5,v5c,v5x -0.08819 0.53766 -0.62585 :VZERX:v0,v0c,v0x -0.08819 0.53766 -0.62586 v5,v5c,v5x -0.08819 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 140 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 151 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 149 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 145 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 143 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9387 E(BOTTOM)= -2.391 E(TOP)= -1.486 3 4 177 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 180 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 181 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 173 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 172 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 208 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 209 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 207 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 211 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2676036 -6.2676033 -6.2675788 -6.2675750 -6.2674507 :EIG00006: -6.2674506 -6.2674208 -6.2674207 -3.6563930 -3.6563702 :EIG00011: -3.6563424 -3.6563327 -3.6563262 -3.6563191 -3.6563181 :EIG00016: -3.6562993 -3.6550154 -3.6550136 -3.6550107 -3.6550029 :EIG00021: -3.6549959 -3.6549929 -3.6549891 -3.6549871 -3.6549808 :EIG00026: -3.6549696 -3.6549614 -3.6549578 -3.6549566 -3.6549531 :EIG00031: -3.6549456 -3.6549383 -3.6484620 -3.6484282 -3.6483992 :EIG00036: -3.6483920 -3.6483813 -3.6483642 -3.6483552 -3.6483447 :EIG00041: -3.6469344 -3.6469232 -3.6469146 -3.6469069 -3.6468997 :EIG00046: -3.6468986 -3.6468926 -3.6468889 -3.6468878 -3.6468822 :EIG00051: -3.6468791 -3.6468747 -3.6468651 -3.6468642 -3.6468592 :EIG00056: -3.6468528 -3.6381165 -3.6381139 -3.6380999 -3.6380697 :EIG00061: -3.6380592 -3.6380578 -3.6380425 -3.6380420 -3.0930031 :EIG00066: -3.0929591 -3.0928827 -3.0928822 -3.0925971 -3.0925769 :EIG00071: -3.0925510 -3.0925507 -3.0906503 -3.0906409 -3.0906189 :EIG00076: -3.0906123 -3.0906085 -3.0906025 -3.0905798 -3.0905698 :EIG00081: -3.0896352 -3.0896142 -3.0896108 -3.0895991 -3.0895955 :EIG00086: -3.0895735 -3.0895653 -3.0895594 -1.9110480 -1.9110335 :EIG00091: -1.9075172 -1.9075004 -1.9066780 -1.9066768 -1.9066663 :EIG00096: -1.9066651 -1.8841970 -1.8841946 -1.8815334 -1.8815334 :EIG00101: -0.8499614 -0.8482526 -0.8393121 -0.8367540 -0.7925278 :EIG00106: -0.7925248 -0.7812168 -0.7812111 -0.7609996 -0.7609267 :EIG00111: -0.7584218 -0.7583901 -0.7538227 -0.7537540 -0.7529839 :EIG00116: -0.7526956 -0.7411377 -0.7410569 -0.7410518 -0.7346334 :EIG00121: -0.7195193 -0.7125047 -0.7125023 -0.7095741 -0.7059884 :EIG00126: -0.7037523 -0.7037522 -0.7018051 -0.6069507 -0.6064634 :EIG00131: -0.6049731 -0.6038094 -0.5961510 -0.5956825 -0.5947961 :EIG00136: -0.5925559 -0.5909204 -0.5904112 -0.5868358 -0.5850645 :EIG00141: -0.5833099 -0.5816906 -0.5786352 -0.5775555 -0.5768390 :EIG00146: -0.5687004 -0.5678525 -0.5678514 -0.5651079 -0.5649681 :EIG00151: -0.5620344 -0.5585968 -0.5574136 -0.5572816 -0.5569264 :EIG00156: -0.5562719 -0.5562390 -0.5558382 -0.5551455 -0.5529175 :EIG00161: -0.5488642 -0.5488615 -0.5302911 -0.5295957 0.0148280 :EIG00166: 0.0148412 0.0149045 0.0149447 0.0209242 0.0209408 :EIG00171: 0.0210363 0.0210783 0.0933934 0.0936904 0.0937127 :EIG00176: 0.0965884 0.1003939 0.1004160 0.1219800 0.1220016 :EIG00181: 0.1671584 0.1672309 0.1695482 0.1696052 0.1846845 :EIG00186: 0.1848559 0.1871844 0.1873703 0.2249528 0.2261000 :EIG00191: 0.2267254 0.2271295 0.2274164 0.2325233 0.2332616 :EIG00196: 0.2336234 0.2337886 0.2350024 0.2500355 0.2500530 :EIG00201: 0.2603699 0.2656261 0.2657678 0.2688343 0.2705464 :EIG00206: 0.2819608 0.3076641 0.3089369 0.3125678 0.3126991 :EIG00211: 0.3158396 0.3263402 0.3307287 0.3307300 0.3626492 :EIG00216: 0.3632192 0.3665001 0.3670956 0.3693400 0.3696256 :EIG00221: 0.3713326 0.3741439 0.3766665 0.3772120 0.3785501 :EIG00226: 0.3787686 0.3826581 0.3846499 0.3891614 0.3923867 :EIG00231: 0.3925824 0.3964685 0.3987694 0.4036976 0.4042312 :EIG00236: 0.4087089 0.4137988 0.4155079 0.4157636 0.4195557 :EIG00241: 0.4204456 0.4232715 0.4239448 0.4248322 0.4299246 :EIG00246: 0.4316622 0.4320617 0.4346727 0.4358521 0.4367899 :EIG00251: 0.4396430 0.4457009 0.4857834 0.4911878 0.4967786 :EIG00256: 0.4995941 0.5297447 0.5299312 0.5337516 0.5339523 :EIG00261: 0.5452015 0.5461891 0.5541922 0.5550376 0.6004483 :EIG00266: 0.6014435 0.6022543 0.6033284 0.6168754 0.6174709 :EIG00271: 0.6201594 0.6206765 0.6723190 0.6792705 0.6848517 :EIG00276: 0.6849596 0.6920307 0.6920701 0.7505955 0.7506807 :EIG00281: 0.7602746 0.7641292 0.8034984 0.8108776 0.8139856 :EIG00286: 0.8164620 0.8916872 0.8921523 0.9028393 0.9036276 :EIG00291: 0.9042423 0.9063259 0.9071146 0.9071538 0.9287294 :EIG00296: 0.9381877 0.9427156 0.9631226 0.9656923 0.9845340 :EIG00301: 0.9849208 0.9861554 0.9865985 0.9866651 0.9951453 :EIG00306: 0.9955031 1.0200391 1.0234728 1.0237377 1.0278117 :EIG00311: 1.0366617 1.0384776 1.0437265 1.0490418 1.0501883 :EIG00316: 1.0570728 1.0601376 1.0631589 1.0655501 1.0656692 :EIG00321: 1.0690210 1.0790331 1.0816786 1.1062464 1.1131003 :EIG00326: 1.1183127 1.1183830 1.1297555 1.1395063 1.1426678 :EIG00331: 1.1495434 1.1501315 1.1503715 1.1594751 1.1650078 :EIG00336: 1.1762848 1.1794057 1.1955277 1.1963112 1.1978498 :EIG00341: 1.1992426 1.2044564 1.2048778 1.2075792 1.2102615 :EIG00346: 1.2117704 1.2145936 1.2153777 1.2155682 1.2209846 :EIG00351: 1.2370755 1.2382315 1.2433159 1.2560688 1.2772978 :EIG00356: 1.2879655 1.2886996 1.2979129 1.3049628 1.3146911 :EIG00361: 1.3245416 1.3375435 1.3452863 1.3555329 1.3707108 :EIG00366: 1.3710077 1.3728159 1.3984031 1.4011049 1.4091140 :EIG00371: 1.4240614 1.4248611 1.4330963 1.4332977 1.4423417 :EIG00376: 1.4488747 1.4675475 1.4696076 1.4848590 1.4966967 :EIG00381: 1.5100015 1.5128673 1.5136065 1.5214046 1.5435406 :EIG00386: 1.5547531 1.5633545 1.5699926 1.5700016 1.5763782 :EIG00391: 1.5890000 1.5941848 1.5977457 1.5996059 1.6010626 :EIG00396: 1.6043088 1.6050225 1.6075535 1.6135418 1.6178620 :EIG00401: 1.6215911 1.6224129 1.6359993 1.6380001 1.6570335 :EIG00406: 1.6688377 1.6738993 1.6756516 1.6860630 1.6882574 :EIG00411: 1.6941266 1.7052714 1.7164061 1.7221991 1.7254429 :EIG00416: 1.7537538 1.8037697 1.8080619 1.8097722 1.8100728 :EIG00421: 1.8341828 1.8371891 1.8391147 1.8426414 1.8519870 :EIG00426: 1.8603659 1.8613297 1.8626856 1.8769521 1.8794128 :EIG00431: 1.8830769 1.8844583 1.9103842 1.9330637 1.9474768 :EIG00436: 1.9507990 1.9550984 1.9574752 1.9688254 1.9757929 :EIG00441: 1.9762588 1.9847272 1.9873626 1.9936721 1.9943970 :EIG00446: 1.9993115 2.0054203 2.0093617 2.0205982 2.0236801 :EIG00451: 2.0251712 2.0262003 2.0382536 2.0396885 2.0423895 :EIG00456: 2.0528536 2.0583715 2.0600008 2.0696536 2.0697037 :EIG00461: 2.0754580 2.0787671 2.0839651 2.0861420 2.0894310 :EIG00466: 2.0895108 2.0905697 2.0929874 2.0979973 2.1080029 :EIG00471: 2.1233345 2.1237199 2.1306413 2.1399793 2.1400273 :EIG00476: 2.1469336 2.1538059 2.1592451 2.1669270 2.1680475 :EIG00481: 2.1694230 2.1729708 2.1793283 2.1806600 2.2103259 :EIG00486: 2.2125719 2.2319959 2.2402592 2.2460315 2.2538341 :EIG00491: 2.2580946 2.2651577 2.2694594 2.2713743 2.2793209 :EIG00496: 2.2796357 2.2860582 2.2945130 2.3007478 2.3065115 :EIG00501: 2.3122925 2.3151175 2.3195251 2.3209895 2.3223128 :EIG00506: 2.3245799 2.3362152 2.3406997 2.3426877 2.3444126 :EIG00511: 2.3527033 2.3560338 2.3604068 2.3633857 2.3730050 :EIG00516: 2.3753969 2.3867175 2.3885362 2.3942461 2.3986803 :EIG00521: 2.4012934 2.4127251 2.4149219 2.4207322 2.4222423 :EIG00526: 2.4296091 2.4325121 2.4356500 2.4422045 2.4444690 :EIG00531: 2.4605101 2.4610016 2.4623028 2.4702207 2.4729899 :EIG00536: 2.4803271 2.4817729 2.4844321 2.4866264 2.4907339 :EIG00541: 2.4942560 2.4968409 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2676036 -6.2676036 -6.2676033 -6.2676033 -6.2675788 -6.2675788 -6.2675750 -6.2675750 -6.2674507 -6.2674507 -6.2674506 -6.2674506 -6.2674208 -6.2674208 -6.2674207 -6.2674207 -3.7845060 -3.7845060 -3.7844798 -3.7844797 -3.7844688 -3.7844688 -3.7844633 -3.7844633 -3.7844580 -3.7844580 -3.7844576 -3.7844576 -3.7844343 -3.7844343 -3.7844340 -3.7844340 -3.7824916 -3.7824916 -3.7824817 -3.7824817 -3.7824699 -3.7824699 -3.7824578 -3.7824578 -3.7824545 -3.7824545 -3.7824526 -3.7824526 -3.7824361 -3.7824361 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0.5382161 0.5382161 0.5387820 0.5387820 0.5417427 0.5417427 0.5609594 0.5609594 0.5691214 0.5691214 0.5831069 0.5831069 0.5841204 0.5841204 0.6020492 0.6020492 0.6024357 0.6024357 0.6140562 0.6140562 0.6150909 0.6150909 0.6331803 0.6331803 0.6335880 0.6335880 0.6782975 0.6782975 0.6853093 0.6853093 0.6898407 0.6898407 0.6899041 0.6899041 0.6955091 0.6955091 0.6955160 0.6955160 0.7570849 0.7570849 0.7571775 0.7571775 0.7653811 0.7653811 0.7689592 0.7689592 0.8036156 0.8036156 0.8108753 0.8108753 0.8139904 0.8139904 0.8165141 0.8165141 0.8921129 0.8921129 0.8925857 0.8925857 0.9031415 0.9031415 0.9033481 0.9033481 0.9042690 0.9042690 0.9068544 0.9068544 0.9101746 0.9101746 0.9103032 0.9103032 0.9288262 0.9288262 0.9382342 0.9382342 0.9426771 0.9426771 0.9631398 0.9631398 0.9657472 0.9657472 0.9866068 0.9866068 0.9885623 0.9885623 0.9889310 0.9889311 0.9900580 0.9900580 0.9905476 0.9905476 0.9951312 0.9951312 0.9954855 0.9954855 1.0199959 1.0199959 1.0237274 1.0237274 1.0239983 1.0239983 1.0280162 1.0280162 1.0366859 1.0366859 1.0386262 1.0386262 1.0437903 1.0437903 1.0492052 1.0492052 1.0497484 1.0497484 1.0573190 1.0573190 1.0603654 1.0603654 1.0636073 1.0636073 1.0656156 1.0656156 1.0657006 1.0657006 1.0693170 1.0693170 1.0792714 1.0792714 1.0818772 1.0818772 1.1062076 1.1062076 1.1133901 1.1133901 1.1183450 1.1183450 1.1183471 1.1183471 1.1296684 1.1296684 1.1392212 1.1392212 1.1426935 1.1426935 1.1484094 1.1484094 1.1504651 1.1504651 1.1523502 1.1523502 1.1594846 1.1594846 1.1651851 1.1651851 1.1764109 1.1764109 1.1796030 1.1796030 1.1955163 1.1955163 1.1962656 1.1962656 1.1981202 1.1981202 1.1992673 1.1992673 1.2044951 1.2044951 1.2049197 1.2049197 1.2076956 1.2076956 1.2102699 1.2102699 1.2118300 1.2118300 1.2146518 1.2146518 1.2154020 1.2154020 1.2155771 1.2155771 1.2211915 1.2211915 1.2371451 1.2371451 1.2382904 1.2382904 1.2433639 1.2433639 1.2561112 1.2561112 1.2772871 1.2772871 1.2878588 1.2878588 1.2887158 1.2887158 1.2979163 1.2979163 1.3049700 1.3049700 1.3147087 1.3147087 1.3246092 1.3246092 1.3375528 1.3375528 1.3452670 1.3452670 1.3554341 1.3554341 1.3707622 1.3707622 1.3710522 1.3710522 1.3728148 1.3728148 1.3976457 1.3976457 1.4004492 1.4004492 1.4091769 1.4091769 1.4241250 1.4241250 1.4249657 1.4249657 1.4330675 1.4330675 1.4332496 1.4332496 1.4418531 1.4418531 1.4483324 1.4483324 1.4670015 1.4670015 1.4688347 1.4688347 1.4849523 1.4849523 1.4968452 1.4968452 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57820 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048814.0395 1.0255 1.0255 1.0238 0.6610 1.2554 0.7413 1.2691 1.2696 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1672 0.1384 0.2031 4.9520 0.4356 0.0409 0.2612 QXX QXY QYY QZZ UP TO R :VZZ001: -3.70687 0.00134 -3.75462 7.46149 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048814.0395 1.0255 1.0255 1.0238 0.6613 1.2547 0.7411 1.2711 1.2714 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0849 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1672 0.1384 0.2032 4.9520 0.4355 0.0409 0.2613 QXX QXY QYY QZZ UP TO R :VZZ002: -3.71574 -0.02058 -3.74592 7.46166 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3965 0.1504 0.0142 1.7732 1.7732 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8793 5.2216 -0.5657 0.0052 -0.7856 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3467 0.1749 0.3423 0.1452 0.3179 0.0131 0.3068 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49963 -0.00051 3.49764 -6.99727 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521731 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7469 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3123 0.1646 0.3046 0.1562 0.2930 0.0131 0.2917 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60249 3.70158 3.60748 -7.20998 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521657 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7254 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9040 5.2284 -0.5907 0.0060 -0.7469 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3124 0.1646 0.3046 0.1562 0.2930 0.0131 0.2918 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60265 -3.70226 3.60740 -7.21006 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440169 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7688 0.0205 0.0053 1.3353 1.3354 1.1497 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7321 0.0124 -1.1118 0.0028 -1.6843 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2261 3.7564 0.2735 0.0177 0.4201 0.0048 0.3749 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15169 -0.00114 -6.15602 12.30771 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386608 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7159 0.0129 0.0030 1.2950 1.2951 1.1541 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1860 3.6929 0.2625 0.0109 0.3830 0.0025 0.3944 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34398 -0.06652 -4.34786 8.69184 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386602 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7159 0.0129 0.0030 1.2957 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1858 3.6929 0.2624 0.0109 0.3829 0.0025 0.3943 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34504 0.06559 -4.34654 8.69157 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479577 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6504 3.7925 0.0280 0.0065 1.2530 1.2531 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2669 3.7670 0.2812 0.0240 0.4408 0.0055 0.3999 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36350 8.70188 3.36560 -6.72910 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479584 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7925 0.0280 0.0065 1.2531 1.2530 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6672 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2667 3.7670 0.2811 0.0240 0.4408 0.0055 0.3999 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36808 -8.70168 3.36237 -6.73045 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000023 :SUM : SUM OF EIGENVALUES = -721.011854747 :XSUM : SUM OF EIGENVALUES = -721.611450391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1486277724 Phidc= 93.8352712094 Eimp-TrlogGimp= -42.9271666573 Tr(Sigma*G)/2-Phidc= -50.686643437 = 17.5251086107 sum_i Sigma_oo(i)*n(i)/2= 43.4333397834 *n/2= 44.0877565539 :EORB -29.803199248 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 291.446850897 0.000000000 0.000000000 291.446850897 :1S 001: 1S -5586.621889990 Ry :2S 001: 2S -975.813153151 Ry :2PP001: 2P* -934.593664577 Ry :2P 001: 2P -814.948968688 Ry :3S 001: 3S -227.532495481 Ry :3PP001: 3P* -209.094828482 Ry :3P 001: 3P -182.895384717 Ry :3DD001: 3D* -152.167145335 Ry :3D 001: 3D -146.506427407 Ry :4S 001: 4S -47.827748820 Ry :4PP001: 4P* -40.051549430 Ry :4P 001: 4P -33.855026089 Ry :4DD001: 4D* -21.123468775 Ry :4D 001: 4D -19.973296944 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 291.429921586 0.000000000 0.000000000 -291.429921586 :1S 002: 1S -5586.621915101 Ry :2S 002: 2S -975.813176431 Ry :2PP002: 2P* -934.593688281 Ry :2P 002: 2P -814.948992115 Ry :3S 002: 3S -227.532515240 Ry :3PP002: 3P* -209.094848501 Ry :3P 002: 3P -182.895404362 Ry :3DD002: 3D* -152.167165626 Ry :3D 002: 3D -146.506447572 Ry :4S 002: 4S -47.827764818 Ry :4PP002: 4P* -40.051565445 Ry :4P 002: 4P -33.855041857 Ry :4DD002: 4D* -21.123484559 Ry :4D 002: 4D -19.973312658 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.029814418 0.000000000 0.000000000 0.029814418 :1S 003: 1S -1169.777683138 Ry :2S 003: 2S -157.388452146 Ry :2PP003: 2P* -143.126703446 Ry :2P 003: 2P -138.098695384 Ry :3S 003: 3S -23.387170615 Ry :3PP003: 3P* -18.208390941 Ry :3P 003: 3P -17.437623024 Ry :3DD003: 3D* -8.350792075 Ry :3D 003: 3D -8.216296193 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.100169869 0.000000000 0.000000000 117.100169869 :1S 004: 1S -1169.801958183 Ry :2S 004: 2S -157.412532461 Ry :2PP004: 2P* -143.150794229 Ry :2P 004: 2P -138.122782631 Ry :3S 004: 3S -23.411404901 Ry :3PP004: 3P* -18.232625832 Ry :3P 004: 3P -17.461863592 Ry :3DD004: 3D* -8.375013790 Ry :3D 004: 3D -8.240519960 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.105456827 0.000000000 0.000000000 -117.105456827 :1S 005: 1S -1169.801831536 Ry :2S 005: 2S -157.412413447 Ry :2PP005: 2P* -143.150673991 Ry :2P 005: 2P -138.122662602 Ry :3S 005: 3S -23.411297188 Ry :3PP005: 3P* -18.232518074 Ry :3P 005: 3P -17.461756166 Ry :3DD005: 3D* -8.374906321 Ry :3D 005: 3D -8.240412612 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004021657 0.000000000 0.000000000 -0.004021657 :1S 006: 1S -36.581243672 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.319389086 0.000000000 0.000000000 -299.319389086 :1S 007: 1S -36.574260778 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.311420397 0.000000000 0.000000000 299.311420397 :1S 008: 1S -36.574258507 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.881307039 186.483573678 -186.418290791 25.183415683 :1S 009: 1S -36.597876863 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.888517994 186.462239748 186.450581277 25.178182115 :1S 010: 1S -36.597849063 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981616 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.360205 0.000000 5496469.553209 5504161.913413 :RTO002: 2 7692.343156 0.000000 5496469.558499 5504161.901655 :RTO003: 3 163.735773 0.000000 72195.842239 72359.578012 :RTO004: 4 163.941305 0.000000 72195.838557 72359.779862 :RTO005: 5 163.939825 0.000000 72195.837869 72359.777693 :RTO006: 6 14.952313 0.000000 304.078926 319.031239 :RTO007: 7 15.123563 0.000000 304.083542 319.207105 :RTO008: 8 15.123624 0.000000 304.083526 319.207150 :RTO009: 9 14.997311 0.000000 304.067167 319.064477 :RTO010: 10 14.997457 0.000000 304.067170 319.064627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4030625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2315356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2315192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107043 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215471 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214731 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4401692 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3866082 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3866016 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4795774 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4795841 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99699 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4035635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297204 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108815 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215159 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216013 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408977 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869190 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869265 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802256 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000535 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0001064 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0008235 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003585 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0003760 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007302 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0007317 :DIS : CHARGE DISTANCE ( 0.0012525 for atom 1 spin 1) 0.0006074 :BIG check (qbig,qrms,qtot) 0.418D-03 0.510D-03 0.607D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35313 DISTAN 1.163E-02 % :CHARG: CLM CHARGE /ATOM 82.13287 DISTAN 8.457E-04 % Step History 1 2.0000E-01 8.7440E-01 7.3054E-01 1.0000E+00 2 2.0000E-01 1.5697E+00 6.8642E-01 1.0000E+00 3 1.7282E-01 1.0568E+00 4.4866E-01 1.0000E+00 4 1.5612E-01 1.0314E+00 3.7484E-01 1.0000E+00 5 1.4601E-01 1.2089E+00 3.9858E-01 1.0000E+00 6 1.2814E-01 8.4934E-01 3.4815E-01 1.0000E+00 7 1.2892E-01 1.2145E+00 4.0326E-01 1.0000E+00 8 1.1675E-01 1.2145E+00 1.7833E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 8 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.379784E+00 0.000000E+00 -8.359357E-03 6.521840E+00 8.691003E+00 0.000000E+00 2 7.089054E-02 0.000000E+00 -8.132273E-02 9.418698E-01 1.037198E+00 0.000000E+00 3 -3.983893E-02 3.421327E-02 3.468522E-01 3.323386E-01 3.448666E-01 0.000000E+00 4 -3.983893E-02 -3.421327E-02 3.158850E-01 1.460769E-01 2.320371E-01 0.000000E+00 5 1.993671E-03 0.000000E+00 3.398930E-01 3.849904E-03 4.124053E-03 0.000000E+00 6 -3.476126E-03 0.000000E+00 5.316401E-01 2.365276E-02 1.148746E-02 0.000000E+00 7 -7.762067E-04 2.832051E-03 3.454865E-01 1.693473E-02 2.362251E-02 1.736825E-03 8 -7.762067E-04 -2.832051E-03 5.778866E-01 1.343775E-02 2.362251E-02 -1.736825E-03 :INFO : / 0.204D+01 0.274D+01 :INFO : Ratio Explained 2.824E-05 Expected diagonalization 9.3998E-03 9.2378E-03 :INFO : Singular value 8.722E+00 Weight 1.000E+00 Projections -3.922E-04 -2.490E-03 :INFO : Singular value 1.075E+00 Weight 9.999E-01 Projections 5.004E-03 -5.637E-03 :INFO : Singular value 4.150E-01 Weight 9.995E-01 Projections 4.009E-03 -4.503E-03 :INFO : Singular value 1.905E-01 Weight 9.977E-01 Projections 1.316E-03 -1.236E-03 :INFO : Singular value 2.430E-02 Weight 8.738E-01 Projections 1.444E-03 -6.971E-04 :INFO : Singular value 2.348E-02 Weight 8.660E-01 Projections -1.575E-03 2.803E-03 :INFO : Singular value 1.109E-02 Weight 5.906E-01 Projections 2.216E-03 1.197E-03 :INFO : Singular value 4.084E-03 Weight 1.635E-01 Projections -4.187E-03 6.681E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 23.82 1.799E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 21.21 2.767E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.93 :INFO : Bounds 0.108D+00 0.200D+00 0.745D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 8.04 RED 1.063 PRED 0.178 NEXT 0.201 COND 9.97E-01 :INFOA : Angle MSEC to MSR1 Full 88.17 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.311E-04 |PRATT|= 6.872E-03 ANGLE= 71.6 DEGREES :DIRQ : |MSR1|= 4.213E-04 |PRATT|= 6.946E-03 ANGLE= 67.3 DEGREES :DIR : |MSR1|= 6.028E-04 |PRATT|= 9.771E-03 ANGLE= 69.5 DEGREES :MIX : MSR1 REGULARIZATION: 9.24E-03 GREED: 0.108 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4039348 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297515 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108852 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215100 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215963 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408837 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869046 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869078 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802015 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802055 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.33219759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 104.696 0.000 0.000 -104.696 partial forces :FOR002: 2.ATOM 104.700 0.000 0.000 104.700 partial forces :FOR003: 3.ATOM 0.011 0.000 0.000 -0.011 partial forces :FOR004: 4.ATOM 6.151 0.000 0.000 6.151 partial forces :FOR005: 5.ATOM 6.147 0.000 0.000 -6.147 partial forces :FOR006: 6.ATOM 0.007 0.000 0.000 -0.007 partial forces :FOR007: 7.ATOM 89.583 0.000 0.000 89.583 partial forces :FOR008: 8.ATOM 89.554 0.000 0.000 -89.554 partial forces :FOR009: 9.ATOM 80.097 -56.017 55.992 -11.938 partial forces :FOR010: 10.ATOM 80.127 -56.044 -56.011 -11.924 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -104.696 partial forces :FCA002: 2.ATOM 0.000 0.000 104.700 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.011 partial forces :FCA004: 4.ATOM 0.000 0.000 6.151 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.147 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.007 partial forces :FCA007: 7.ATOM 0.000 0.000 89.583 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.554 partial forces :FCA009: 9.ATOM -56.017 55.992 -11.938 partial forces :FCA010: 10.ATOM -56.044 -56.011 -11.924 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -104.695887843 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 104.699953937 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.011497436 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.151443219 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.147101405 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006570490 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.582815131 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.553810213 partial forces :FGL009: 9.ATOM -56.017134585 55.991689418 -11.937706858 partial forces :FGL010: 10.ATOM -56.043671333 -56.011061875 -11.923798555 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73068E-01 :EFG001: EFG = 7.40492 *10**21 V / m**2 V20 TOT/SRF= 6.41285 -0.01137 V22 TOT/SRF= 0.02428 0.00010 V22M TOT/SRF= 0.00147 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.67818 0.00147 0.00000 -3.67814 0.00000 0.00000 0.00147 -3.72674 0.00000 0.00000 -3.72678 0.00000 0.00000 0.00000 7.40492 0.00000 0.00000 7.40492 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0302 0.0000 0.0302 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.7 :ETA001: ASYMM. ETA = 0.00657 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73080E-01 :EFG002: EFG = 7.40485 *10**21 V / m**2 V20 TOT/SRF= 6.41279 -0.01137 V22 TOT/SRF= 0.01510 0.00005 V22M TOT/SRF= -0.02066 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.68733 -0.02066 0.00000 -3.67684 0.00000 0.00000 -0.02066 -3.71753 0.00000 0.00000 -3.72802 0.00000 0.00000 0.00000 7.40485 0.00000 0.00000 7.40485 MAIN DIRECTIONS OF THE EFG 1.0000 0.5077 0.0000 -0.5077 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.9 :ETA002: ASYMM. ETA = 0.00691 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28556E+00 :EFG003: EFG = -7.03351 *10**21 V / m**2 V20 TOT/SRF= -6.09120 -0.04582 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00050 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51776 -0.00050 0.00000 3.51788 0.00000 0.00000 -0.00050 3.51575 0.00000 0.00000 3.51563 0.00000 0.00000 0.00000 -7.03351 0.00000 0.00000 -7.03351 MAIN DIRECTIONS OF THE EFG 1.0000 0.2364 0.0000 -0.2364 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.3 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25930E+00 :EFG004: EFG = 7.35174 *10**21 V / m**2 V20 TOT/SRF= -6.27278 -0.04414 V22 TOT/SRF= -0.00245 -0.00001 V22M TOT/SRF= 3.73015 0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61914 3.73015 0.00000 -0.10856 0.00000 0.00000 3.73015 3.62404 0.00000 0.00000 7.35174 0.00000 0.00000 0.00000 -7.24319 0.00000 0.00000 -7.24319 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97047 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25934E+00 :EFG005: EFG = 7.35227 *10**21 V / m**2 V20 TOT/SRF= -6.27265 -0.04415 V22 TOT/SRF= -0.00244 0.00000 V22M TOT/SRF= -3.73075 -0.03128 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61907 -3.73075 0.00000 -0.10924 0.00000 0.00000 -3.73075 3.62396 0.00000 0.00000 7.35227 0.00000 0.00000 0.00000 -7.24303 0.00000 0.00000 -7.24303 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97028 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63221E+00 :EFG006: EFG = 13.48701 *10**21 V / m**2 V20 TOT/SRF= 11.68010 0.94698 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00116 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74131 -0.00116 0.00000 -6.74102 0.00000 0.00000 -0.00116 -6.74571 0.00000 0.00000 -6.74600 0.00000 0.00000 0.00000 13.48701 0.00000 0.00000 13.48701 MAIN DIRECTIONS OF THE EFG 1.0000 0.2472 0.0000 -0.2472 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.9 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67832E+00 :EFG007: EFG = 9.39973 *10**21 V / m**2 V20 TOT/SRF= 8.14041 0.58880 V22 TOT/SRF= 0.00171 0.00004 V22M TOT/SRF= -0.06695 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69816 -0.06695 0.00000 -4.63290 0.00000 0.00000 -0.06695 -4.70157 0.00000 0.00000 -4.76684 0.00000 0.00000 0.00000 9.39973 0.00000 0.00000 9.39973 MAIN DIRECTIONS OF THE EFG 1.0000 0.9748 0.0000 -0.9748 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01425 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67831E+00 :EFG008: EFG = 9.39965 *10**21 V / m**2 V20 TOT/SRF= 8.14033 0.58881 V22 TOT/SRF= 0.00101 -0.00000 V22M TOT/SRF= 0.06598 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69881 0.06598 0.00000 -4.63384 0.00000 0.00000 0.06598 -4.70084 0.00000 0.00000 -4.76581 0.00000 0.00000 0.00000 9.39965 0.00000 0.00000 9.39965 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9847 0.0000 0.9847 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58592E+00 :EFG009: EFG = 13.22986 *10**21 V / m**2 V20 TOT/SRF= -6.31851 -0.44422 V22 TOT/SRF= -0.00110 -0.00003 V22M TOT/SRF= 9.58187 0.81638 V21 TOT/SRF= 0.28018 -0.02005 V21M TOT/SRF= -0.28003 0.02006 3.64690 9.58187 0.28018 13.22986 0.00000 0.00000 9.58187 3.64909 -0.28003 0.00000 -5.82705 0.00000 0.28018 -0.28003 -7.29599 0.00000 0.00000 -7.40281 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1907 1.0000 -0.9999 0.1907 0.0000 0.3813 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11911 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58594E+00 :EFG010: EFG = 13.23049 *10**21 V / m**2 V20 TOT/SRF= -6.31986 -0.44424 V22 TOT/SRF= 0.00287 0.00002 V22M TOT/SRF= -9.58171 -0.81636 V21 TOT/SRF= 0.28024 -0.02003 V21M TOT/SRF= 0.28009 -0.02005 3.65164 -9.58171 0.28024 13.23049 0.00000 0.00000 -9.58171 3.64590 0.28009 0.00000 -7.40424 0.00000 0.28024 0.28009 -7.29755 0.00000 0.00000 -5.82624 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1904 0.9997 -0.9997 -0.1904 1.0000 0.0000 1.0000 0.3808 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11927 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 394.579175887 0.000000000 0.000000000 -394.579175887 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 394.595555376 0.000000000 0.000000000 394.595555376 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.031958523 0.000000000 0.000000000 -0.031958523 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.749537874 0.000000000 0.000000000 -110.749537874 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.741959886 0.000000000 0.000000000 110.741959886 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.001630417 0.000000000 0.000000000 -0.001630417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.882560037 0.000000000 0.000000000 388.882560037 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.846739310 0.000000000 0.000000000 -388.846739310 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.879530063 -242.496632936 242.407570452 -37.092358494 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.914467417 -242.500658113 -242.456164603 -37.073290852 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341551E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341551E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341493E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341493E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998464E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998464E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197909E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197909E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197908E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197908E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035200E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035200E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369561E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369561E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370129E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370129E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379001E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379001E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382852E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382852E-02 :DEN : DENSITY INTEGRAL = -143849.42450881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64307 -0.64307 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50477 -0.64307 -0.86170 v5,v5c,v5x -1.50477 -0.64307 -0.86170 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62585 v5,v5c,v5x -0.08820 0.53766 -0.62585 :VZERX:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 151 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 142 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 152 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9387 E(BOTTOM)= -2.391 E(TOP)= -1.486 3 4 176 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 175 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 174 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 176 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 173 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 208 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 206 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 207 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 210 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2675627 -6.2675624 -6.2675380 -6.2675341 -6.2674098 :EIG00006: -6.2674097 -6.2673799 -6.2673798 -3.6563280 -3.6563053 :EIG00011: -3.6562782 -3.6562679 -3.6562599 -3.6562534 -3.6562524 :EIG00016: -3.6562333 -3.6549556 -3.6549541 -3.6549506 -3.6549432 :EIG00021: -3.6549359 -3.6549322 -3.6549286 -3.6549260 -3.6549210 :EIG00026: -3.6549100 -3.6549005 -3.6548969 -3.6548956 -3.6548920 :EIG00031: -3.6548845 -3.6548774 -3.6484007 -3.6483673 -3.6483370 :EIG00036: -3.6483301 -3.6483205 -3.6483036 -3.6482929 -3.6482821 :EIG00041: -3.6468761 -3.6468648 -3.6468568 -3.6468489 -3.6468404 :EIG00046: -3.6468390 -3.6468340 -3.6468290 -3.6468284 -3.6468241 :EIG00051: -3.6468211 -3.6468162 -3.6468054 -3.6468049 -3.6467993 :EIG00056: -3.6467928 -3.6380565 -3.6380531 -3.6380375 -3.6380090 :EIG00061: -3.6379992 -3.6379965 -3.6379801 -3.6379799 -3.0929554 :EIG00066: -3.0929114 -3.0928350 -3.0928346 -3.0925494 -3.0925292 :EIG00071: -3.0925033 -3.0925030 -3.0906201 -3.0906108 -3.0905887 :EIG00076: -3.0905820 -3.0905784 -3.0905723 -3.0905495 -3.0905395 :EIG00081: -3.0896050 -3.0895840 -3.0895806 -3.0895689 -3.0895652 :EIG00086: -3.0895432 -3.0895350 -3.0895291 -1.9110495 -1.9110351 :EIG00091: -1.9075188 -1.9075020 -1.9066795 -1.9066783 -1.9066678 :EIG00096: -1.9066666 -1.8841990 -1.8841965 -1.8815353 -1.8815353 :EIG00101: -0.8499751 -0.8482667 -0.8393254 -0.8367679 -0.7925425 :EIG00106: -0.7925395 -0.7812317 -0.7812260 -0.7610133 -0.7609408 :EIG00111: -0.7584365 -0.7584058 -0.7538379 -0.7537696 -0.7529989 :EIG00116: -0.7527111 -0.7411398 -0.7410595 -0.7410543 -0.7346356 :EIG00121: -0.7195209 -0.7125065 -0.7125040 -0.7095761 -0.7059902 :EIG00126: -0.7037544 -0.7037543 -0.7018071 -0.6069521 -0.6064649 :EIG00131: -0.6049746 -0.6038111 -0.5961522 -0.5956836 -0.5947976 :EIG00136: -0.5925573 -0.5909218 -0.5904128 -0.5868375 -0.5850662 :EIG00141: -0.5833116 -0.5816926 -0.5786369 -0.5775574 -0.5768410 :EIG00146: -0.5687027 -0.5678546 -0.5678535 -0.5651103 -0.5649704 :EIG00151: -0.5620369 -0.5586004 -0.5574171 -0.5572844 -0.5569293 :EIG00156: -0.5562747 -0.5562426 -0.5558410 -0.5551491 -0.5529201 :EIG00161: -0.5488685 -0.5488659 -0.5302954 -0.5295999 0.0148249 :EIG00166: 0.0148376 0.0149020 0.0149421 0.0209237 0.0209398 :EIG00171: 0.0210358 0.0210776 0.0934052 0.0936922 0.0937145 :EIG00176: 0.0966007 0.1003982 0.1004203 0.1219769 0.1219985 :EIG00181: 0.1671620 0.1672344 0.1695519 0.1696087 0.1846872 :EIG00186: 0.1848585 0.1871871 0.1873730 0.2249518 0.2260912 :EIG00191: 0.2267159 0.2271190 0.2274112 0.2325123 0.2332507 :EIG00196: 0.2336133 0.2337790 0.2350084 0.2500441 0.2500615 :EIG00201: 0.2603776 0.2656224 0.2657772 0.2688452 0.2705569 :EIG00206: 0.2819581 0.3076742 0.3089469 0.3125815 0.3127122 :EIG00211: 0.3158285 0.3263313 0.3307302 0.3307316 0.3626343 :EIG00216: 0.3632041 0.3664908 0.3670872 0.3693298 0.3696145 :EIG00221: 0.3713306 0.3741425 0.3766542 0.3771989 0.3785484 :EIG00226: 0.3787681 0.3826560 0.3846497 0.3891510 0.3923835 :EIG00231: 0.3925790 0.3964552 0.3987630 0.4036880 0.4042229 :EIG00236: 0.4087062 0.4137897 0.4155022 0.4157510 0.4195466 :EIG00241: 0.4204375 0.4232624 0.4239369 0.4248229 0.4299171 :EIG00246: 0.4316554 0.4320546 0.4346640 0.4358437 0.4367811 :EIG00251: 0.4396345 0.4456913 0.4857914 0.4911944 0.4967871 :EIG00256: 0.4996020 0.5297569 0.5299433 0.5337637 0.5339644 :EIG00261: 0.5452119 0.5461997 0.5542025 0.5550483 0.6004595 :EIG00266: 0.6014545 0.6022655 0.6033394 0.6168882 0.6174836 :EIG00271: 0.6201730 0.6206900 0.6723383 0.6792897 0.6848611 :EIG00276: 0.6849690 0.6920394 0.6920787 0.7506152 0.7507005 :EIG00281: 0.7602894 0.7641442 0.8034977 0.8108776 0.8139855 :EIG00286: 0.8164611 0.8916888 0.8921540 0.9028453 0.9036385 :EIG00291: 0.9042460 0.9063274 0.9071159 0.9071529 0.9287276 :EIG00296: 0.9381845 0.9427130 0.9631197 0.9656910 0.9845382 :EIG00301: 0.9849250 0.9861596 0.9865953 0.9866692 0.9951449 :EIG00306: 0.9955027 1.0200362 1.0234739 1.0237388 1.0278088 :EIG00311: 1.0366611 1.0384734 1.0437244 1.0490412 1.0501881 :EIG00316: 1.0570713 1.0601378 1.0631592 1.0655476 1.0656667 :EIG00321: 1.0690200 1.0790286 1.0816742 1.1062447 1.1130998 :EIG00326: 1.1183096 1.1183809 1.1297552 1.1395056 1.1426633 :EIG00331: 1.1495391 1.1501270 1.1503681 1.1594736 1.1650055 :EIG00336: 1.1762827 1.1794042 1.1955254 1.1963096 1.1978456 :EIG00341: 1.1992395 1.2044553 1.2048771 1.2075782 1.2102607 :EIG00346: 1.2117696 1.2145919 1.2153759 1.2155664 1.2209817 :EIG00351: 1.2370747 1.2382288 1.2433136 1.2560663 1.2772953 :EIG00356: 1.2879626 1.2886964 1.2979097 1.3049646 1.3146906 :EIG00361: 1.3245392 1.3375412 1.3452845 1.3555305 1.3707073 :EIG00366: 1.3710039 1.3728146 1.3984005 1.4011023 1.4091088 :EIG00371: 1.4240615 1.4248613 1.4330944 1.4332958 1.4423385 :EIG00376: 1.4488721 1.4675455 1.4696063 1.4848567 1.4966944 :EIG00381: 1.5099987 1.5128646 1.5136082 1.5214071 1.5435396 :EIG00386: 1.5547537 1.5633525 1.5699924 1.5700019 1.5763776 :EIG00391: 1.5889983 1.5941812 1.5977425 1.5996082 1.6010609 :EIG00396: 1.6043088 1.6050245 1.6075535 1.6135405 1.6178608 :EIG00401: 1.6215868 1.6224094 1.6359956 1.6379968 1.6570306 :EIG00406: 1.6688320 1.6738970 1.6756493 1.6860564 1.6882547 :EIG00411: 1.6941229 1.7052708 1.7164036 1.7221972 1.7254411 :EIG00416: 1.7537543 1.8037700 1.8080627 1.8097733 1.8100735 :EIG00421: 1.8341826 1.8371887 1.8391150 1.8426415 1.8519816 :EIG00426: 1.8603665 1.8613263 1.8626862 1.8769459 1.8794144 :EIG00431: 1.8830779 1.8844583 1.9103844 1.9330646 1.9474783 :EIG00436: 1.9508000 1.9550996 1.9574755 1.9688274 1.9757945 :EIG00441: 1.9762580 1.9847288 1.9873645 1.9936739 1.9943990 :EIG00446: 1.9993115 2.0054196 2.0093614 2.0205970 2.0236790 :EIG00451: 2.0251708 2.0262002 2.0382535 2.0396880 2.0423903 :EIG00456: 2.0528538 2.0583723 2.0600033 2.0696556 2.0697034 :EIG00461: 2.0754578 2.0787663 2.0839633 2.0861400 2.0894310 :EIG00466: 2.0895097 2.0905694 2.0929849 2.0979959 2.1080045 :EIG00471: 2.1233370 2.1237209 2.1306423 2.1399800 2.1400274 :EIG00476: 2.1469336 2.1538056 2.1592451 2.1669272 2.1680490 :EIG00481: 2.1694239 2.1729706 2.1793280 2.1806600 2.2103222 :EIG00486: 2.2125682 2.2319980 2.2402585 2.2460313 2.2538337 :EIG00491: 2.2580946 2.2651561 2.2694587 2.2713740 2.2793208 :EIG00496: 2.2796363 2.2860583 2.2945151 2.3007493 2.3065120 :EIG00501: 2.3122918 2.3151172 2.3195259 2.3209892 2.3223133 :EIG00506: 2.3245813 2.3362141 2.3406996 2.3426877 2.3444123 :EIG00511: 2.3527035 2.3560338 2.3604074 2.3633866 2.3730046 :EIG00516: 2.3753969 2.3867177 2.3885367 2.3942456 2.3986806 :EIG00521: 2.4012916 2.4127253 2.4149225 2.4207303 2.4222425 :EIG00526: 2.4296086 2.4325121 2.4356494 2.4422042 2.4444691 :EIG00531: 2.4605086 2.4610002 2.4623017 2.4702206 2.4729902 :EIG00536: 2.4803264 2.4817728 2.4844312 2.4866259 2.4907323 :EIG00541: 2.4942554 2.4968413 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2675627 -6.2675627 -6.2675624 -6.2675624 -6.2675380 -6.2675380 -6.2675341 -6.2675341 -6.2674098 -6.2674098 -6.2674097 -6.2674097 -6.2673799 -6.2673799 -6.2673798 -6.2673798 -3.7844415 -3.7844415 -3.7844159 -3.7844159 -3.7844032 -3.7844032 -3.7843970 -3.7843970 -3.7843938 -3.7843938 -3.7843934 -3.7843934 -3.7843684 -3.7843684 -3.7843681 -3.7843681 -3.7824344 -3.7824344 -3.7824247 -3.7824247 -3.7824109 -3.7824109 -3.7824000 -3.7824000 -3.7823969 -3.7823969 -3.7823951 -3.7823951 -3.7823771 -3.7823771 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1.0280134 1.0280134 1.0366853 1.0366853 1.0386220 1.0386220 1.0437882 1.0437882 1.0492046 1.0492046 1.0497480 1.0497480 1.0573176 1.0573176 1.0603656 1.0603656 1.0636075 1.0636075 1.0656132 1.0656132 1.0656981 1.0656981 1.0693159 1.0693159 1.0792670 1.0792670 1.0818728 1.0818728 1.1062059 1.1062059 1.1133896 1.1133896 1.1183429 1.1183429 1.1183440 1.1183440 1.1296681 1.1296681 1.1392205 1.1392205 1.1426891 1.1426891 1.1484055 1.1484055 1.1504606 1.1504606 1.1523466 1.1523466 1.1594831 1.1594831 1.1651828 1.1651828 1.1764088 1.1764088 1.1796016 1.1796016 1.1955139 1.1955139 1.1962639 1.1962639 1.1981163 1.1981163 1.1992642 1.1992642 1.2044940 1.2044940 1.2049189 1.2049189 1.2076946 1.2076946 1.2102691 1.2102691 1.2118292 1.2118292 1.2146501 1.2146501 1.2154003 1.2154003 1.2155752 1.2155752 1.2211887 1.2211887 1.2371442 1.2371442 1.2382878 1.2382878 1.2433616 1.2433616 1.2561087 1.2561087 1.2772846 1.2772846 1.2878559 1.2878559 1.2887126 1.2887126 1.2979130 1.2979130 1.3049718 1.3049718 1.3147081 1.3147081 1.3246068 1.3246068 1.3375505 1.3375505 1.3452652 1.3452652 1.3554318 1.3554318 1.3707588 1.3707588 1.3710484 1.3710484 1.3728134 1.3728134 1.3976431 1.3976431 1.4004466 1.4004466 1.4091717 1.4091717 1.4241251 1.4241251 1.4249660 1.4249660 1.4330656 1.4330656 1.4332477 1.4332477 1.4418501 1.4418501 1.4483299 1.4483299 1.4669996 1.4669996 1.4688335 1.4688335 1.4849500 1.4849500 1.4968429 1.4968429 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048814.0395 1.0255 1.0255 1.0238 0.6610 1.2554 0.7413 1.2691 1.2696 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1615 0.1384 0.2055 4.9520 0.4355 0.0409 0.2618 QXX QXY QYY QZZ UP TO R :VZZ001: -3.71073 0.00137 -3.75823 7.46896 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048814.0395 1.0255 1.0255 1.0238 0.6612 1.2547 0.7411 1.2711 1.2714 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6481 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1611 0.1384 0.2056 4.9519 0.4354 0.0409 0.2618 QXX QXY QYY QZZ UP TO R :VZZ002: -3.71966 -0.02045 -3.74968 7.46934 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510915 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7732 1.7732 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8793 5.2216 -0.5657 0.0052 -0.7857 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3471 0.1749 0.3421 0.1452 0.3184 0.0131 0.3065 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49947 -0.00051 3.49748 -6.99695 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521755 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3932 0.1622 0.0143 1.7719 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3132 0.1646 0.3048 0.1562 0.2935 0.0131 0.2920 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60250 3.70143 3.60760 -7.21010 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521668 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7254 0.0446 0.0338 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9040 5.2284 -0.5907 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3133 0.1646 0.3048 0.1562 0.2935 0.0131 0.2921 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60280 -3.70211 3.60741 -7.21021 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440149 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7688 0.0205 0.0053 1.3353 1.3353 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7321 0.0124 -1.1118 0.0028 -1.6843 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2252 3.7563 0.2769 0.0177 0.4174 0.0048 0.3816 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15037 -0.00114 -6.15469 12.30506 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386605 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7159 0.0129 0.0030 1.2950 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1929 3.6929 0.2635 0.0109 0.3852 0.0025 0.3962 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34287 -0.06651 -4.34677 8.68964 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386603 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7159 0.0129 0.0030 1.2957 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1925 3.6929 0.2633 0.0109 0.3851 0.0025 0.3961 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34393 0.06559 -4.34541 8.68935 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479606 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6504 3.7926 0.0280 0.0065 1.2530 1.2531 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2647 3.7670 0.2800 0.0240 0.4403 0.0055 0.3986 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36270 8.70207 3.36481 -6.72751 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479623 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7926 0.0280 0.0065 1.2531 1.2530 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2649 3.7670 0.2800 0.0240 0.4402 0.0055 0.3986 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36731 -8.70189 3.36158 -6.72890 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.000019 :SUM : SUM OF EIGENVALUES = -721.004142676 :XSUM : SUM OF EIGENVALUES = -721.604977935 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.160597456 Phidc= 93.8560252735 Eimp-TrlogGimp= -42.9491732068 Tr(Sigma*G)/2-Phidc= -50.6954278175 = 17.5273827931 sum_i Sigma_oo(i)*n(i)/2= 43.4457676541 *n/2= 44.1032300913 :EORB -29.8083643689 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 290.429703230 0.000000000 0.000000000 290.429703230 :1S 001: 1S -5586.621800459 Ry :2S 001: 2S -975.813065759 Ry :2PP001: 2P* -934.593576717 Ry :2P 001: 2P -814.948881142 Ry :3S 001: 3S -227.532413143 Ry :3PP001: 3P* -209.094745699 Ry :3P 001: 3P -182.895302689 Ry :3DD001: 3D* -152.167062119 Ry :3D 001: 3D -146.506344411 Ry :4S 001: 4S -47.827680622 Ry :4PP001: 4P* -40.051481451 Ry :4P 001: 4P -33.854960225 Ry :4DD001: 4D* -21.123403527 Ry :4D 001: 4D -19.973232376 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 290.429413062 0.000000000 0.000000000 -290.429413062 :1S 002: 1S -5586.621827674 Ry :2S 002: 2S -975.813091867 Ry :2PP002: 2P* -934.593603082 Ry :2P 002: 2P -814.948907338 Ry :3S 002: 3S -227.532436735 Ry :3PP002: 3P* -209.094769499 Ry :3P 002: 3P -182.895326162 Ry :3DD002: 3D* -152.167086132 Ry :3D 002: 3D -146.506368324 Ry :4S 002: 4S -47.827699664 Ry :4PP002: 4P* -40.051500472 Ry :4P 002: 4P -33.854978775 Ry :4DD002: 4D* -21.123422015 Ry :4D 002: 4D -19.973250724 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.022460917 0.000000000 0.000000000 0.022460917 :1S 003: 1S -1169.777682140 Ry :2S 003: 2S -157.388450968 Ry :2PP003: 2P* -143.126702338 Ry :2P 003: 2P -138.098694266 Ry :3S 003: 3S -23.387168898 Ry :3PP003: 3P* -18.208389258 Ry :3P 003: 3P -17.437621355 Ry :3DD003: 3D* -8.350790508 Ry :3D 003: 3D -8.216294630 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 116.926861417 0.000000000 0.000000000 116.926861417 :1S 004: 1S -1169.801956182 Ry :2S 004: 2S -157.412531168 Ry :2PP004: 2P* -143.150792777 Ry :2P 004: 2P -138.122781206 Ry :3S 004: 3S -23.411405939 Ry :3PP004: 3P* -18.232626841 Ry :3P 004: 3P -17.461864658 Ry :3DD004: 3D* -8.375014720 Ry :3D 004: 3D -8.240520908 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 116.919357607 0.000000000 0.000000000 -116.919357607 :1S 005: 1S -1169.801829418 Ry :2S 005: 2S -157.412411868 Ry :2PP005: 2P* -143.150672291 Ry :2P 005: 2P -138.122660923 Ry :3S 005: 3S -23.411297464 Ry :3PP005: 3P* -18.232518327 Ry :3P 005: 3P -17.461756465 Ry :3DD005: 3D* -8.374906513 Ry :3D 005: 3D -8.240412820 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004406200 0.000000000 0.000000000 -0.004406200 :1S 006: 1S -36.581255972 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.310907302 0.000000000 0.000000000 -299.310907302 :1S 007: 1S -36.574274688 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.303118637 0.000000000 0.000000000 299.303118637 :1S 008: 1S -36.574281648 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.858373129 186.468278672 -186.403239627 25.166865569 :1S 009: 1S -36.597903441 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.865079640 186.446756514 186.435005622 25.161599261 :1S 010: 1S -36.597878748 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981616 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.336968 0.000000 5496469.536138 5504161.873105 :RTO002: 2 7692.318639 0.000000 5496469.541590 5504161.860229 :RTO003: 3 163.735466 0.000000 72195.842240 72359.577706 :RTO004: 4 163.941160 0.000000 72195.838449 72359.779609 :RTO005: 5 163.939980 0.000000 72195.837782 72359.777762 :RTO006: 6 14.952498 0.000000 304.078932 319.031430 :RTO007: 7 15.123661 0.000000 304.083553 319.207214 :RTO008: 8 15.123598 0.000000 304.083544 319.207142 :RTO009: 9 14.997306 0.000000 304.067163 319.064469 :RTO010: 10 14.997514 0.000000 304.067168 319.064683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4031107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2314838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2314693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107310 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215708 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214843 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4401489 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3866055 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3866027 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4796064 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4796230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99733 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4039348 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297515 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108852 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215100 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215963 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408837 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869046 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869078 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802015 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802055 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012007 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001346 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000719 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000972 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0008283 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003349 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0003411 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0006726 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0006594 :DIS : CHARGE DISTANCE ( 0.0012007 for atom 1 spin 1) 0.0005718 :BIG check (qbig,qrms,qtot) 0.400D-03 0.482D-03 0.572D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35313 DISTAN 1.189E-02 % :CHARG: CLM CHARGE /ATOM 82.13288 DISTAN 8.462E-04 % Step History 1 2.0000E-01 1.5697E+00 6.8642E-01 1.0000E+00 2 1.7282E-01 1.0568E+00 4.4866E-01 1.0000E+00 3 1.5612E-01 1.0314E+00 3.7484E-01 1.0000E+00 4 1.4601E-01 1.2089E+00 3.9858E-01 1.0000E+00 5 1.2814E-01 8.4934E-01 3.4815E-01 1.0000E+00 6 1.2892E-01 1.2145E+00 4.0326E-01 1.0000E+00 7 1.1675E-01 1.0627E+00 1.7833E-01 1.0000E+00 8 1.0765E-01 1.0627E+00 2.0145E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 9 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.216441E+00 0.000000E+00 -9.945529E-02 5.689694E+00 7.712266E+00 0.000000E+00 2 3.770336E-01 0.000000E+00 2.811577E-01 1.393566E+00 1.777336E+00 0.000000E+00 3 -6.215508E-02 0.000000E+00 2.950152E-01 6.126296E-01 7.792299E-01 0.000000E+00 4 4.122781E-02 0.000000E+00 3.099385E-01 1.782204E-01 1.435421E-01 3.321049E-02 5 2.549340E-02 0.000000E+00 5.805182E-01 8.783104E-02 1.435421E-01 -3.321049E-02 6 -7.519510E-04 9.726255E-04 3.517002E-01 2.323997E-02 2.532157E-02 0.000000E+00 7 -7.519510E-04 -9.726255E-04 5.503376E-01 1.157436E-02 9.858714E-03 0.000000E+00 8 -6.984380E-04 0.000000E+00 3.266263E-01 3.244421E-03 4.741503E-03 0.000000E+00 :INFO : / 0.197D+01 0.257D+01 :INFO : Ratio Explained 7.598E-05 Expected diagonalization 2.0732E+00 4.3640E-02 :INFO : Singular value 7.727E+00 Weight 1.000E+00 Projections 5.008E-03 -2.597E-03 :INFO : Singular value 1.793E+00 Weight 9.994E-01 Projections 3.684E-03 -1.423E-03 :INFO : Singular value 8.356E-01 Weight 9.973E-01 Projections 1.467E-03 7.150E-03 :INFO : Singular value 1.568E-01 Weight 9.281E-01 Projections 2.340E-03 -2.001E-03 :INFO : Singular value 1.316E-01 Weight 9.009E-01 Projections -4.608E-04 -1.101E-03 :INFO : Singular value 2.583E-02 Weight 2.595E-01 Projections 3.757E-04 -1.188E-04 :INFO : Singular value 9.426E-03 Weight 4.458E-02 Projections -4.256E-03 1.743E-04 :INFO : Singular value 4.718E-03 Weight 1.155E-02 Projections 6.703E-04 -1.866E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 13.76 2.516E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 12.59 1.868E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.102D+00 0.200D+00 0.913D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 8.05 RED 1.012 PRED 0.201 NEXT 0.164 COND 9.60E-01 :INFOA : Angle MSEC to MSR1 Full 35.72 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.018E-04 |PRATT|= 7.040E-03 ANGLE= 117.2 DEGREES :DIRQ : |MSR1|= 5.120E-04 |PRATT|= 6.950E-03 ANGLE= 121.6 DEGREES :DIR : |MSR1|= 7.169E-04 |PRATT|= 9.893E-03 ANGLE= 119.4 DEGREES :MIX : MSR1 REGULARIZATION: 4.36E-02 GREED: 0.102 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4038713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108873 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215163 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216077 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408913 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869146 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869196 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802124 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.33797154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 104.149 0.000 0.000 -104.149 partial forces :FOR002: 2.ATOM 104.166 0.000 0.000 104.166 partial forces :FOR003: 3.ATOM 0.009 0.000 0.000 -0.009 partial forces :FOR004: 4.ATOM 6.177 0.000 0.000 6.177 partial forces :FOR005: 5.ATOM 6.177 0.000 0.000 -6.177 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.572 0.000 0.000 89.572 partial forces :FOR008: 8.ATOM 89.544 0.000 0.000 -89.544 partial forces :FOR009: 9.ATOM 80.112 -56.028 56.004 -11.925 partial forces :FOR010: 10.ATOM 80.139 -56.054 -56.021 -11.912 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -104.149 partial forces :FCA002: 2.ATOM 0.000 0.000 104.166 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.009 partial forces :FCA004: 4.ATOM 0.000 0.000 6.177 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.177 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.572 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.544 partial forces :FCA009: 9.ATOM -56.028 56.004 -11.925 partial forces :FCA010: 10.ATOM -56.054 -56.021 -11.912 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -104.149472657 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 104.166142314 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.009497606 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.177323543 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.177397721 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006036617 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.571652735 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.543620673 partial forces :FGL009: 9.ATOM -56.028354264 56.004330825 -11.925492925 partial forces :FGL010: 10.ATOM -56.053901599 -56.021158981 -11.911691591 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73081E-01 :EFG001: EFG = 7.41633 *10**21 V / m**2 V20 TOT/SRF= 6.42273 -0.01130 V22 TOT/SRF= 0.02420 0.00010 V22M TOT/SRF= 0.00143 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.68396 0.00143 0.00000 -3.68392 0.00000 0.00000 0.00143 -3.73237 0.00000 0.00000 -3.73241 0.00000 0.00000 0.00000 7.41633 0.00000 0.00000 7.41633 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0296 0.0000 0.0296 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.7 :ETA001: ASYMM. ETA = 0.00654 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73092E-01 :EFG002: EFG = 7.41624 *10**21 V / m**2 V20 TOT/SRF= 6.42265 -0.01130 V22 TOT/SRF= 0.01507 0.00005 V22M TOT/SRF= -0.02049 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69305 -0.02049 0.00000 -3.68269 0.00000 0.00000 -0.02049 -3.72319 0.00000 0.00000 -3.73356 0.00000 0.00000 0.00000 7.41624 0.00000 0.00000 7.41624 MAIN DIRECTIONS OF THE EFG 1.0000 0.5058 0.0000 -0.5058 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 26.8 :ETA002: ASYMM. ETA = 0.00686 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28556E+00 :EFG003: EFG = -7.03318 *10**21 V / m**2 V20 TOT/SRF= -6.09091 -0.04582 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00050 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51760 -0.00050 0.00000 3.51771 0.00000 0.00000 -0.00050 3.51559 0.00000 0.00000 3.51547 0.00000 0.00000 0.00000 -7.03318 0.00000 0.00000 -7.03318 MAIN DIRECTIONS OF THE EFG 1.0000 0.2360 0.0000 -0.2360 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.3 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25930E+00 :EFG004: EFG = 7.35161 *10**21 V / m**2 V20 TOT/SRF= -6.27257 -0.04414 V22 TOT/SRF= -0.00244 -0.00001 V22M TOT/SRF= 3.73014 0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61903 3.73014 0.00000 -0.10867 0.00000 0.00000 3.73014 3.62391 0.00000 0.00000 7.35161 0.00000 0.00000 0.00000 -7.24294 0.00000 0.00000 -7.24294 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.97044 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25935E+00 :EFG005: EFG = 7.35211 *10**21 V / m**2 V20 TOT/SRF= -6.27242 -0.04415 V22 TOT/SRF= -0.00246 0.00000 V22M TOT/SRF= -3.73073 -0.03128 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61893 -3.73073 0.00000 -0.10935 0.00000 0.00000 -3.73073 3.62384 0.00000 0.00000 7.35211 0.00000 0.00000 0.00000 -7.24276 0.00000 0.00000 -7.24276 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.97025 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63220E+00 :EFG006: EFG = 13.48752 *10**21 V / m**2 V20 TOT/SRF= 11.68053 0.94700 V22 TOT/SRF= 0.00220 0.00004 V22M TOT/SRF= -0.00116 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74156 -0.00116 0.00000 -6.74128 0.00000 0.00000 -0.00116 -6.74596 0.00000 0.00000 -6.74624 0.00000 0.00000 0.00000 13.48752 0.00000 0.00000 13.48752 MAIN DIRECTIONS OF THE EFG 1.0000 0.2467 0.0000 -0.2467 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.9 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67831E+00 :EFG007: EFG = 9.40056 *10**21 V / m**2 V20 TOT/SRF= 8.14113 0.58884 V22 TOT/SRF= 0.00172 0.00004 V22M TOT/SRF= -0.06695 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69856 -0.06695 0.00000 -4.63331 0.00000 0.00000 -0.06695 -4.70200 0.00000 0.00000 -4.76725 0.00000 0.00000 0.00000 9.40056 0.00000 0.00000 9.40056 MAIN DIRECTIONS OF THE EFG 1.0000 0.9746 0.0000 -0.9746 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01425 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67830E+00 :EFG008: EFG = 9.40048 *10**21 V / m**2 V20 TOT/SRF= 8.14105 0.58885 V22 TOT/SRF= 0.00100 -0.00000 V22M TOT/SRF= 0.06598 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69924 0.06598 0.00000 -4.63425 0.00000 0.00000 0.06598 -4.70124 0.00000 0.00000 -4.76623 0.00000 0.00000 0.00000 9.40048 0.00000 0.00000 9.40048 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9849 0.0000 0.9849 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.6 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58593E+00 :EFG009: EFG = 13.23017 *10**21 V / m**2 V20 TOT/SRF= -6.31903 -0.44421 V22 TOT/SRF= -0.00109 -0.00003 V22M TOT/SRF= 9.58188 0.81637 V21 TOT/SRF= 0.28022 -0.02004 V21M TOT/SRF= -0.28008 0.02006 3.64720 9.58188 0.28022 13.23017 0.00000 0.00000 9.58188 3.64939 -0.28008 0.00000 -5.82679 0.00000 0.28022 -0.28008 -7.29659 0.00000 0.00000 -7.40339 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1906 1.0000 -0.9999 0.1906 0.0000 0.3812 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11917 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58595E+00 :EFG010: EFG = 13.23081 *10**21 V / m**2 V20 TOT/SRF= -6.32039 -0.44423 V22 TOT/SRF= 0.00287 0.00002 V22M TOT/SRF= -9.58173 -0.81636 V21 TOT/SRF= 0.28030 -0.02003 V21M TOT/SRF= 0.28015 -0.02005 3.65194 -9.58173 0.28030 13.23081 0.00000 0.00000 -9.58173 3.64621 0.28015 0.00000 -5.82597 0.00000 0.28030 0.28015 -7.29816 0.00000 0.00000 -7.40483 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1903 -0.9997 1.0000 -0.1904 0.0000 0.3806 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11933 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 396.060751279 0.000000000 0.000000000 -396.060751279 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 396.074280388 0.000000000 0.000000000 396.074280388 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.041332062 0.000000000 0.000000000 -0.041332062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 110.924103769 0.000000000 0.000000000 -110.924103769 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 110.927287613 0.000000000 0.000000000 110.927287613 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.002446303 0.000000000 0.000000000 -0.002446303 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.903313434 0.000000000 0.000000000 388.903313434 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.866471122 0.000000000 0.000000000 -388.866471122 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.887817651 -242.500499578 242.410723487 -37.123518250 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.925553626 -242.506489184 -242.461407795 -37.103988708 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341399E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341399E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341340E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341340E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998561E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2998561E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197881E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5197881E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197863E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5197863E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035238E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1035238E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369830E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5369830E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370396E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5370396E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379086E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1379086E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382938E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1382938E-02 :DEN : DENSITY INTEGRAL = -143849.38562125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64307 -0.64307 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50477 -0.64307 -0.86170 v5,v5c,v5x -1.50477 -0.64307 -0.86170 :VZERY:v0,v0c,v0x -0.08820 0.53766 -0.62586 v5,v5c,v5x -0.08820 0.53766 -0.62586 :VZERX:v0,v0c,v0x -0.08819 0.53766 -0.62586 v5,v5c,v5x -0.08819 0.53766 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 149 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3039 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1592 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 148 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6525 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 142 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9387 E(BOTTOM)= -2.391 E(TOP)= -1.486 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 177 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 178 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 174 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 174 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 208 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 210 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 206 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 215 APW+lo :E0_0009: E( 0)= 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0.3144565 0.3144565 0.3170198 0.3170198 0.3283615 0.3283615 0.3316408 0.3316409 0.3317249 0.3317249 0.3619190 0.3619190 0.3623969 0.3623969 0.3661583 0.3661583 0.3666662 0.3666662 0.3680494 0.3680494 0.3682356 0.3682356 0.3713106 0.3713106 0.3726216 0.3726216 0.3756380 0.3756380 0.3758834 0.3758834 0.3771495 0.3771495 0.3780145 0.3780145 0.3810773 0.3810773 0.3827399 0.3827399 0.3887555 0.3887555 0.3914448 0.3914448 0.3915349 0.3915349 0.3965079 0.3965079 0.3977519 0.3977520 0.4034862 0.4034862 0.4035967 0.4035967 0.4078679 0.4078679 0.4131255 0.4131255 0.4149698 0.4149698 0.4157140 0.4157140 0.4190271 0.4190271 0.4193437 0.4193437 0.4235034 0.4235034 0.4249528 0.4249528 0.4250264 0.4250264 0.4285323 0.4285323 0.4300051 0.4300051 0.4308624 0.4308624 0.4341199 0.4341199 0.4349141 0.4349142 0.4361329 0.4361329 0.4398369 0.4398369 0.4457676 0.4457676 0.4781740 0.4781740 0.4877449 0.4877449 0.4989113 0.4989113 0.5079167 0.5079167 0.5301657 0.5301657 0.5308470 0.5308470 0.5328330 0.5328330 0.5382147 0.5382147 0.5387805 0.5387805 0.5417399 0.5417399 0.5609569 0.5609569 0.5691188 0.5691188 0.5831025 0.5831025 0.5841159 0.5841159 0.6020451 0.6020451 0.6024317 0.6024317 0.6140520 0.6140520 0.6150867 0.6150867 0.6331767 0.6331767 0.6335844 0.6335844 0.6782962 0.6782962 0.6853077 0.6853077 0.6898371 0.6898371 0.6899005 0.6899005 0.6955052 0.6955052 0.6955122 0.6955122 0.7570836 0.7570836 0.7571762 0.7571762 0.7653786 0.7653786 0.7689568 0.7689568 0.8036152 0.8036152 0.8108769 0.8108769 0.8139920 0.8139920 0.8165143 0.8165143 0.8921130 0.8921130 0.8925858 0.8925858 0.9031401 0.9031401 0.9033479 0.9033479 0.9042678 0.9042678 0.9068538 0.9068538 0.9101741 0.9101741 0.9103027 0.9103027 0.9288255 0.9288255 0.9382317 0.9382317 0.9426763 0.9426763 0.9631389 0.9631389 0.9657472 0.9657472 0.9866053 0.9866053 0.9885594 0.9885594 0.9889280 0.9889280 0.9900550 0.9900550 0.9905445 0.9905445 0.9951309 0.9951309 0.9954852 0.9954852 1.0199936 1.0199936 1.0237282 1.0237282 1.0239991 1.0239991 1.0280153 1.0280153 1.0366871 1.0366871 1.0386233 1.0386233 1.0437890 1.0437890 1.0492064 1.0492064 1.0497490 1.0497490 1.0573182 1.0573182 1.0603673 1.0603673 1.0636093 1.0636093 1.0656133 1.0656133 1.0656982 1.0656982 1.0693155 1.0693155 1.0792683 1.0792683 1.0818737 1.0818737 1.1062057 1.1062057 1.1133880 1.1133880 1.1183422 1.1183422 1.1183465 1.1183465 1.1296697 1.1296697 1.1392214 1.1392214 1.1426903 1.1426903 1.1484052 1.1484052 1.1504608 1.1504608 1.1523462 1.1523462 1.1594846 1.1594846 1.1651837 1.1651837 1.1764114 1.1764114 1.1796037 1.1796037 1.1955163 1.1955163 1.1962661 1.1962661 1.1981183 1.1981183 1.1992664 1.1992664 1.2044958 1.2044958 1.2049216 1.2049216 1.2076970 1.2076970 1.2102718 1.2102718 1.2118320 1.2118320 1.2146512 1.2146512 1.2154023 1.2154023 1.2155772 1.2155772 1.2211910 1.2211910 1.2371441 1.2371441 1.2382887 1.2382887 1.2433615 1.2433615 1.2561106 1.2561106 1.2772862 1.2772862 1.2878574 1.2878574 1.2887129 1.2887129 1.2979136 1.2979136 1.3049685 1.3049685 1.3147058 1.3147058 1.3246085 1.3246085 1.3375525 1.3375525 1.3452667 1.3452667 1.3554336 1.3554336 1.3707607 1.3707607 1.3710506 1.3710506 1.3728144 1.3728144 1.3976445 1.3976445 1.4004481 1.4004481 1.4091751 1.4091751 1.4241220 1.4241220 1.4249627 1.4249627 1.4330635 1.4330635 1.4332457 1.4332457 1.4418513 1.4418513 1.4483314 1.4483314 1.4670012 1.4670012 1.4688349 1.4688349 1.4849518 1.4849518 1.4968448 1.4968448 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048314.0395 1.0255 1.0255 1.0238 0.6610 1.2545 0.7411 1.2694 1.2698 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1989 0.1384 0.2276 4.9515 0.4132 0.0409 0.2742 QXX QXY QYY QZZ UP TO R :VZZ001: -3.64820 0.00136 -3.69607 7.34427 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048314.0395 1.0255 1.0255 1.0238 0.6613 1.2538 0.7409 1.2714 1.2717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0849 0.0968 -0.7293 13.9986 -3.6482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1987 0.1384 0.2277 4.9514 0.4131 0.0409 0.2742 QXX QXY QYY QZZ UP TO R :VZZ002: -3.65710 -0.02066 -3.68747 7.34457 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7732 1.7732 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8793 5.2216 -0.5657 0.0052 -0.7856 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3330 0.1749 0.3213 0.1452 0.3181 0.0131 0.3092 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49954 -0.00051 3.49755 -6.99709 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521717 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7718 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7470 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3102 0.1646 0.2963 0.1562 0.2978 0.0131 0.2987 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60250 3.70174 3.60756 -7.21006 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521719 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0337 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9040 5.2285 -0.5907 0.0060 -0.7469 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3102 0.1646 0.2962 0.1562 0.2978 0.0131 0.2987 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60271 -3.70237 3.60737 -7.21008 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440247 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7689 0.0205 0.0053 1.3353 1.3354 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7321 0.0124 -1.1118 0.0028 -1.6843 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2365 3.7564 0.2818 0.0177 0.3776 0.0048 0.3474 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15169 -0.00114 -6.15602 12.30771 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386615 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7159 0.0129 0.0030 1.2950 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7585 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.2149 3.6929 0.2706 0.0109 0.3519 0.0025 0.3604 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34329 -0.06650 -4.34722 8.69050 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386629 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7159 0.0129 0.0030 1.2957 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.2146 3.6929 0.2706 0.0109 0.3518 0.0025 0.3603 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34438 0.06558 -4.34584 8.69022 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479555 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6504 3.7925 0.0280 0.0065 1.2530 1.2531 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2832 3.7670 0.2919 0.0240 0.4286 0.0055 0.3875 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36311 8.70167 3.36523 -6.72834 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479555 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6504 3.7925 0.0280 0.0065 1.2531 1.2530 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9539 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2830 3.7670 0.2917 0.0240 0.4285 0.0055 0.3874 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36770 -8.70146 3.36197 -6.72966 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 535.995342 :SUM : SUM OF EIGENVALUES = -721.017615482 :XSUM : SUM OF EIGENVALUES = -721.599984109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1611277334 Phidc= 93.8518208187 Eimp-TrlogGimp= -42.9684214661 Tr(Sigma*G)/2-Phidc= -50.6906930854 = 17.5275268931 sum_i Sigma_oo(i)*n(i)/2= 43.4459777026 *n/2= 44.1016169804 :EORB -29.8055803975 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 291.375307333 0.000000000 0.000000000 291.375307333 :1S 001: 1S -5586.621895295 Ry :2S 001: 2S -975.813159006 Ry :2PP001: 2P* -934.593670416 Ry :2P 001: 2P -814.948974553 Ry :3S 001: 3S -227.532500884 Ry :3PP001: 3P* -209.094833923 Ry :3P 001: 3P -182.895390092 Ry :3DD001: 3D* -152.167150855 Ry :3D 001: 3D -146.506432905 Ry :4S 001: 4S -47.827753187 Ry :4PP001: 4P* -40.051553791 Ry :4P 001: 4P -33.855030341 Ry :4DD001: 4D* -21.123473020 Ry :4D 001: 4D -19.973301157 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 291.374324472 0.000000000 0.000000000 -291.374324472 :1S 002: 1S -5586.621923022 Ry :2S 002: 2S -975.813184905 Ry :2PP002: 2P* -934.593696745 Ry :2P 002: 2P -814.949000602 Ry :3S 002: 3S -227.532523050 Ry :3PP002: 3P* -209.094856372 Ry :3P 002: 3P -182.895412124 Ry :3DD002: 3D* -152.167173602 Ry :3D 002: 3D -146.506455515 Ry :4S 002: 4S -47.827770762 Ry :4PP002: 4P* -40.051571374 Ry :4P 002: 4P -33.855047570 Ry :4DD002: 4D* -21.123490247 Ry :4D 002: 4D -19.973318281 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.029651533 0.000000000 0.000000000 0.029651533 :1S 003: 1S -1169.777685035 Ry :2S 003: 2S -157.388454124 Ry :2PP003: 2P* -143.126705411 Ry :2P 003: 2P -138.098697351 Ry :3S 003: 3S -23.387172604 Ry :3PP003: 3P* -18.208392931 Ry :3P 003: 3P -17.437625016 Ry :3DD003: 3D* -8.350794080 Ry :3D 003: 3D -8.216298199 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.065978487 0.000000000 0.000000000 117.065978487 :1S 004: 1S -1169.801957141 Ry :2S 004: 2S -157.412531371 Ry :2PP004: 2P* -143.150793136 Ry :2P 004: 2P -138.122781538 Ry :3S 004: 3S -23.411404025 Ry :3PP004: 3P* -18.232624952 Ry :3P 004: 3P -17.461862717 Ry :3DD004: 3D* -8.375012891 Ry :3D 004: 3D -8.240519061 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.066593649 0.000000000 0.000000000 -117.066593649 :1S 005: 1S -1169.801824491 Ry :2S 005: 2S -157.412406511 Ry :2PP005: 2P* -143.150667038 Ry :2P 005: 2P -138.122655652 Ry :3S 005: 3S -23.411290393 Ry :3PP005: 3P* -18.232511279 Ry :3P 005: 3P -17.461749377 Ry :3DD005: 3D* -8.374899539 Ry :3D 005: 3D -8.240405833 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004010701 0.000000000 0.000000000 -0.004010701 :1S 006: 1S -36.581251446 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.317277058 0.000000000 0.000000000 -299.317277058 :1S 007: 1S -36.574263203 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.308890526 0.000000000 0.000000000 299.308890526 :1S 008: 1S -36.574267169 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.882256638 186.484140722 -186.419114534 25.183106970 :1S 009: 1S -36.597891081 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.889869706 186.463396558 186.451449095 25.177409458 :1S 010: 1S -36.597861236 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981616 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981600 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.347333 0.000000 5496469.553861 5504161.901194 :RTO002: 2 7692.363072 0.000000 5496469.559969 5504161.923041 :RTO003: 3 163.735542 0.000000 72195.842237 72359.577779 :RTO004: 4 163.941264 0.000000 72195.838551 72359.779815 :RTO005: 5 163.939834 0.000000 72195.837859 72359.777693 :RTO006: 6 14.952545 0.000000 304.078927 319.031472 :RTO007: 7 15.123579 0.000000 304.083545 319.207124 :RTO008: 8 15.123779 0.000000 304.083532 319.207311 :RTO009: 9 14.997295 0.000000 304.067163 319.064458 :RTO010: 10 14.997398 0.000000 304.067166 319.064564 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4027198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2309919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2309784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107476 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215331 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215346 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4402472 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3866151 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3866294 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4795554 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4795551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99271 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4038713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215163 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5216077 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408913 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869146 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869196 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802124 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001204 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000455 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000618 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0007295 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0003463 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0003348 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0007427 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0007533 :DIS : CHARGE DISTANCE ( 0.0008595 for atom 1 spin 1) 0.0005287 :BIG check (qbig,qrms,qtot) 0.286D-03 0.433D-03 0.529D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35312 DISTAN 1.281E-02 % :CHARG: CLM CHARGE /ATOM 82.13287 DISTAN 8.216E-04 % Step History 1 1.7282E-01 1.0568E+00 4.4866E-01 1.0000E+00 2 1.5612E-01 1.0314E+00 3.7484E-01 1.0000E+00 3 1.4601E-01 1.2089E+00 3.9858E-01 1.0000E+00 4 1.2814E-01 8.4934E-01 3.4815E-01 1.0000E+00 5 1.2892E-01 1.2145E+00 4.0326E-01 1.0000E+00 6 1.1675E-01 1.0627E+00 1.7833E-01 1.0000E+00 7 1.0765E-01 1.0117E+00 2.0145E-01 1.0000E+00 8 1.0244E-01 1.0117E+00 1.6436E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 10 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.781253E-01 0.000000E+00 1.334729E-01 7.176564E+00 7.503374E+00 0.000000E+00 2 1.004875E-01 0.000000E+00 1.403221E-01 5.947474E-01 7.731181E-01 0.000000E+00 3 3.066412E-03 1.723532E-02 3.959259E-02 1.385105E-01 2.077368E-01 0.000000E+00 4 3.066412E-03 -1.723532E-02 9.246742E-02 5.931207E-02 6.903044E-02 0.000000E+00 5 8.235279E-05 1.427333E-03 7.703653E-02 6.332480E-04 7.341171E-04 0.000000E+00 6 8.235279E-05 -1.427333E-03 6.103877E-02 6.032629E-03 6.432353E-03 0.000000E+00 7 -5.543553E-06 0.000000E+00 6.698877E-03 9.636237E-03 1.272795E-02 0.000000E+00 8 3.326078E-03 0.000000E+00 3.760174E-02 1.456392E-02 1.507707E-02 0.000000E+00 :INFO : / 0.406D+01 0.150D+02 :INFO : Ratio Explained 4.385E-05 Expected diagonalization 2.7593E+00 2.5000E-04 :INFO : Singular value 7.509E+00 Weight 1.000E+00 Projections 1.806E-02 -2.546E-03 :INFO : Singular value 7.769E-01 Weight 1.000E+00 Projections -9.062E-03 -5.110E-03 :INFO : Singular value 2.199E-01 Weight 1.000E+00 Projections -2.210E-03 1.511E-02 :INFO : Singular value 7.086E-02 Weight 1.000E+00 Projections -7.028E-03 1.314E-03 :INFO : Singular value 1.436E-02 Weight 9.997E-01 Projections 1.896E-02 -1.966E-02 :INFO : Singular value 1.254E-02 Weight 9.996E-01 Projections -1.075E-02 4.337E-03 :INFO : Singular value 6.364E-03 Weight 9.985E-01 Projections 1.241E-02 1.176E-02 :INFO : Singular value 7.242E-04 Weight 8.935E-01 Projections -1.356E-02 -2.166E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 97.99 2.698E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 142.28 6.850E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.47 :INFO : Bounds 0.988D-01 0.200D+00 0.666D+00 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 8.05 RED 1.026 PRED 0.164 NEXT 0.225 COND 3.06E-01 :INFOA : Angle MSEC to MSR1 Full 14.71 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.753E-03 |PRATT|= 7.584E-03 ANGLE= 59.4 DEGREES :DIRQ : |MSR1|= 1.314E-03 |PRATT|= 6.748E-03 ANGLE= 68.4 DEGREES :DIR : |MSR1|= 2.191E-03 |PRATT|= 1.015E-02 ANGLE= 63.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.099 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4039649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298641 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215173 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214978 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408724 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869005 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869145 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802011 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.33869563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 104.685 0.000 0.000 -104.685 partial forces :FOR002: 2.ATOM 104.700 0.000 0.000 104.700 partial forces :FOR003: 3.ATOM 0.012 0.000 0.000 -0.012 partial forces :FOR004: 4.ATOM 6.142 0.000 0.000 6.142 partial forces :FOR005: 5.ATOM 6.139 0.000 0.000 -6.139 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.586 0.000 0.000 89.586 partial forces :FOR008: 8.ATOM 89.558 0.000 0.000 -89.558 partial forces :FOR009: 9.ATOM 80.097 -56.016 55.992 -11.940 partial forces :FOR010: 10.ATOM 80.126 -56.043 -56.010 -11.927 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -104.685 partial forces :FCA002: 2.ATOM 0.000 0.000 104.700 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.012 partial forces :FCA004: 4.ATOM 0.000 0.000 6.142 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.139 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.586 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.558 partial forces :FCA009: 9.ATOM -56.016 55.992 -11.940 partial forces :FCA010: 10.ATOM -56.043 -56.010 -11.927 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -104.685443946 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 104.699955916 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.011680529 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.141874718 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.139306036 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006457004 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.586036376 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.557580596 partial forces :FGL009: 9.ATOM -56.016358856 55.991608953 -11.940411280 partial forces :FGL010: 10.ATOM -56.043092626 -56.009958700 -11.926579250 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.72997E-01 :EFG001: EFG = 7.43738 *10**21 V / m**2 V20 TOT/SRF= 6.44096 -0.01117 V22 TOT/SRF= 0.02428 0.00010 V22M TOT/SRF= 0.00125 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69441 0.00125 0.00000 -3.69438 0.00000 0.00000 0.00125 -3.74297 0.00000 0.00000 -3.74300 0.00000 0.00000 0.00000 7.43738 0.00000 0.00000 7.43738 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0256 0.0000 0.0256 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.5 :ETA001: ASYMM. ETA = 0.00654 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73007E-01 :EFG002: EFG = 7.43720 *10**21 V / m**2 V20 TOT/SRF= 6.44080 -0.01117 V22 TOT/SRF= 0.01502 0.00006 V22M TOT/SRF= -0.02072 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70358 -0.02072 0.00000 -3.69301 0.00000 0.00000 -0.02072 -3.73362 0.00000 0.00000 -3.74419 0.00000 0.00000 0.00000 7.43720 0.00000 0.00000 7.43720 MAIN DIRECTIONS OF THE EFG 1.0000 0.5101 0.0000 -0.5101 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 27.0 :ETA002: ASYMM. ETA = 0.00688 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28552E+00 :EFG003: EFG = -7.03010 *10**21 V / m**2 V20 TOT/SRF= -6.08824 -0.04584 V22 TOT/SRF= 0.00101 0.00001 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51605 -0.00053 0.00000 3.51619 0.00000 0.00000 -0.00053 3.51404 0.00000 0.00000 3.51391 0.00000 0.00000 0.00000 -7.03010 0.00000 0.00000 -7.03010 MAIN DIRECTIONS OF THE EFG 1.0000 0.2469 0.0000 -0.2469 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.9 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25931E+00 :EFG004: EFG = 7.35360 *10**21 V / m**2 V20 TOT/SRF= -6.27234 -0.04415 V22 TOT/SRF= -0.00248 -0.00000 V22M TOT/SRF= 3.73226 0.03127 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61886 3.73226 0.00000 -0.11092 0.00000 0.00000 3.73226 3.62381 0.00000 0.00000 7.35360 0.00000 0.00000 0.00000 -7.24267 0.00000 0.00000 -7.24267 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96983 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25930E+00 :EFG005: EFG = 7.35431 *10**21 V / m**2 V20 TOT/SRF= -6.27234 -0.04415 V22 TOT/SRF= -0.00245 -0.00000 V22M TOT/SRF= -3.73297 -0.03129 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61889 -3.73297 0.00000 -0.11163 0.00000 0.00000 -3.73297 3.62379 0.00000 0.00000 7.35431 0.00000 0.00000 0.00000 -7.24268 0.00000 0.00000 -7.24268 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.96964 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63219E+00 :EFG006: EFG = 13.48788 *10**21 V / m**2 V20 TOT/SRF= 11.68085 0.94692 V22 TOT/SRF= 0.00221 0.00004 V22M TOT/SRF= -0.00116 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74174 -0.00116 0.00000 -6.74145 0.00000 0.00000 -0.00116 -6.74615 0.00000 0.00000 -6.74643 0.00000 0.00000 0.00000 13.48788 0.00000 0.00000 13.48788 MAIN DIRECTIONS OF THE EFG 1.0000 0.2473 0.0000 -0.2473 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.9 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67830E+00 :EFG007: EFG = 9.39894 *10**21 V / m**2 V20 TOT/SRF= 8.13972 0.58880 V22 TOT/SRF= 0.00161 0.00002 V22M TOT/SRF= -0.06699 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69786 -0.06699 0.00000 -4.63246 0.00000 0.00000 -0.06699 -4.70108 0.00000 0.00000 -4.76648 0.00000 0.00000 0.00000 9.39894 0.00000 0.00000 9.39894 MAIN DIRECTIONS OF THE EFG 1.0000 0.9763 0.0000 -0.9763 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01426 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67830E+00 :EFG008: EFG = 9.39887 *10**21 V / m**2 V20 TOT/SRF= 8.13966 0.58880 V22 TOT/SRF= 0.00110 0.00002 V22M TOT/SRF= 0.06599 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69834 0.06599 0.00000 -4.63343 0.00000 0.00000 0.06599 -4.70053 0.00000 0.00000 -4.76543 0.00000 0.00000 0.00000 9.39887 0.00000 0.00000 9.39887 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9835 0.0000 0.9835 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58597E+00 :EFG009: EFG = 13.23115 *10**21 V / m**2 V20 TOT/SRF= -6.32133 -0.44411 V22 TOT/SRF= -0.00111 -0.00003 V22M TOT/SRF= 9.58153 0.81628 V21 TOT/SRF= 0.28016 -0.02003 V21M TOT/SRF= -0.28002 0.02005 3.64851 9.58153 0.28016 13.23115 0.00000 0.00000 9.58153 3.65073 -0.28002 0.00000 -5.82545 0.00000 0.28016 -0.28002 -7.29924 0.00000 0.00000 -7.40571 MAIN DIRECTIONS OF THE EFG 0.9999 1.0000 -0.1901 1.0000 -0.9999 0.1900 0.0000 0.3801 1.0000 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11943 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58599E+00 :EFG010: EFG = 13.23166 *10**21 V / m**2 V20 TOT/SRF= -6.32258 -0.44413 V22 TOT/SRF= 0.00287 0.00002 V22M TOT/SRF= -9.58131 -0.81626 V21 TOT/SRF= 0.28018 -0.02004 V21M TOT/SRF= 0.28003 -0.02005 3.65322 -9.58131 0.28018 13.23166 0.00000 0.00000 -9.58131 3.64747 0.28003 0.00000 -5.82466 0.00000 0.28018 0.28003 -7.30069 0.00000 0.00000 -7.40700 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1897 -0.9997 1.0000 -0.1898 0.0000 0.3795 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.11959 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 396.480710807 0.000000000 0.000000000 -396.480710807 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 396.350992622 0.000000000 0.000000000 396.350992622 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.013079534 0.000000000 0.000000000 -0.013079534 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 111.071921832 0.000000000 0.000000000 -111.071921832 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 111.109357895 0.000000000 0.000000000 111.109357895 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.000539270 0.000000000 0.000000000 -0.000539270 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.782772593 0.000000000 0.000000000 388.782772593 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.783004669 0.000000000 0.000000000 -388.783004669 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.820709469 -242.456171485 242.364285317 -37.092853633 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.821392127 -242.431949581 -242.388924896 -37.096514364 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341704E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341704E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341646E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341646E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2997945E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2997945E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5198639E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5198639E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5198784E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5198784E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1034644E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1034644E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5366926E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5366926E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5367476E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5367476E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1377996E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1377996E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1381847E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1381847E-02 :DEN : DENSITY INTEGRAL = -143849.43493543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64313 -0.64313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50483 -0.64313 -0.86171 v5,v5c,v5x -1.50483 -0.64313 -0.86171 :VZERY:v0,v0c,v0x -0.08819 0.53766 -0.62585 v5,v5c,v5x -0.08819 0.53766 -0.62585 :VZERX:v0,v0c,v0x -0.08819 0.53767 -0.62586 v5,v5c,v5x -0.08819 0.53767 -0.62586 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3037 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.676 3 4 148 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3037 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 154 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.676 3 4 147 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 144 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 146 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 177 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 177 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 174 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 170 LOCAL ORBITAL :E1_0005: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 179 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 216 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 202 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 210 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 211 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6866 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 214 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2674729 -6.2674726 -6.2674480 -6.2674442 -6.2673205 :EIG00006: -6.2673205 -6.2672906 -6.2672905 -3.6562656 -3.6562424 :EIG00011: -3.6562114 -3.6562045 -3.6562036 -3.6561931 -3.6561926 :EIG00016: -3.6561745 -3.6548798 -3.6548765 -3.6548709 -3.6548671 :EIG00021: -3.6548614 -3.6548593 -3.6548549 -3.6548504 -3.6548428 :EIG00026: -3.6548332 -3.6548277 -3.6548237 -3.6548227 -3.6548195 :EIG00031: -3.6548120 -3.6548044 -3.6483258 -3.6482907 -3.6482659 :EIG00036: -3.6482575 -3.6482437 -3.6482250 -3.6482223 -3.6482132 :EIG00041: -3.6467922 -3.6467807 -3.6467696 -3.6467642 -3.6467621 :EIG00046: -3.6467568 -3.6467537 -3.6467496 -3.6467485 -3.6467371 :EIG00051: -3.6467359 -3.6467332 -3.6467293 -3.6467211 -3.6467207 :EIG00056: -3.6467175 -3.6379730 -3.6379703 -3.6379664 -3.6379283 :EIG00061: -3.6379180 -3.6379131 -3.6379088 -3.6379053 -3.0928999 :EIG00066: -3.0928559 -3.0927795 -3.0927790 -3.0924941 -3.0924739 :EIG00071: -3.0924480 -3.0924477 -3.0905150 -3.0905056 -3.0904835 :EIG00076: -3.0904769 -3.0904732 -3.0904672 -3.0904444 -3.0904344 :EIG00081: -3.0894998 -3.0894788 -3.0894755 -3.0894638 -3.0894602 :EIG00086: -3.0894381 -3.0894299 -3.0894241 -1.9110841 -1.9110696 :EIG00091: -1.9075521 -1.9075352 -1.9067149 -1.9067149 -1.9067032 :EIG00096: -1.9067032 -1.8842904 -1.8842879 -1.8816271 -1.8816271 :EIG00101: -0.8499489 -0.8482396 -0.8392972 -0.8367380 -0.7925149 :EIG00106: -0.7925119 -0.7811999 -0.7811942 -0.7609915 -0.7609204 :EIG00111: -0.7584098 -0.7583833 -0.7538094 -0.7537432 -0.7529725 :EIG00116: -0.7526838 -0.7411515 -0.7410693 -0.7410648 -0.7346474 :EIG00121: -0.7195347 -0.7125178 -0.7125154 -0.7095895 -0.7060029 :EIG00126: -0.7037680 -0.7037679 -0.7018195 -0.6069853 -0.6064995 :EIG00131: -0.6050044 -0.6038415 -0.5961846 -0.5957142 -0.5948358 :EIG00136: -0.5925917 -0.5909581 -0.5904567 -0.5868716 -0.5851071 :EIG00141: -0.5833510 -0.5817279 -0.5786712 -0.5775941 -0.5768799 :EIG00146: -0.5687415 -0.5678882 -0.5678874 -0.5651361 -0.5649953 :EIG00151: -0.5620637 -0.5586571 -0.5574722 -0.5573554 -0.5569984 :EIG00156: -0.5563438 -0.5562961 -0.5559085 -0.5552001 -0.5529458 :EIG00161: -0.5489266 -0.5489240 -0.5303474 -0.5296501 0.0148816 :EIG00166: 0.0148934 0.0149591 0.0149989 0.0209904 0.0210059 :EIG00171: 0.0211026 0.0211441 0.0934129 0.0937249 0.0937472 :EIG00176: 0.0966089 0.1004255 0.1004477 0.1220221 0.1220437 :EIG00181: 0.1671887 0.1672607 0.1695789 0.1696352 0.1847213 :EIG00186: 0.1848924 0.1872216 0.1874073 0.2249696 0.2261266 :EIG00191: 0.2267539 0.2271596 0.2274420 0.2325521 0.2332902 :EIG00196: 0.2336510 0.2338158 0.2350138 0.2500452 0.2500626 :EIG00201: 0.2604010 0.2656321 0.2658013 0.2688706 0.2705828 :EIG00206: 0.2819649 0.3077002 0.3089737 0.3126121 0.3127411 :EIG00211: 0.3158483 0.3263506 0.3307236 0.3307250 0.3626518 :EIG00216: 0.3632220 0.3665004 0.3670955 0.3693465 0.3696314 :EIG00221: 0.3713671 0.3741830 0.3766737 0.3772271 0.3785845 :EIG00226: 0.3788105 0.3826859 0.3846814 0.3891704 0.3924015 :EIG00231: 0.3925965 0.3964799 0.3987805 0.4037061 0.4042370 :EIG00236: 0.4087125 0.4138008 0.4155119 0.4157693 0.4195536 :EIG00241: 0.4204417 0.4232687 0.4239356 0.4248273 0.4299307 :EIG00246: 0.4316896 0.4320947 0.4346807 0.4358714 0.4368016 :EIG00251: 0.4396382 0.4456898 0.4858105 0.4912130 0.4968069 :EIG00256: 0.4996218 0.5298433 0.5300293 0.5338497 0.5340511 :EIG00261: 0.5452360 0.5462237 0.5542270 0.5550726 0.6005023 :EIG00266: 0.6014974 0.6023088 0.6033827 0.6169299 0.6175253 :EIG00271: 0.6202146 0.6207317 0.6723767 0.6793317 0.6849416 :EIG00276: 0.6850495 0.6921190 0.6921586 0.7506465 0.7507319 :EIG00281: 0.7603375 0.7641906 0.8034940 0.8108599 0.8139693 :EIG00286: 0.8164513 0.8916831 0.8921486 0.9028545 0.9036531 :EIG00291: 0.9042527 0.9063158 0.9071086 0.9071302 0.9287031 :EIG00296: 0.9381761 0.9426884 0.9630976 0.9656791 0.9846091 :EIG00301: 0.9849964 0.9862321 0.9865707 0.9867427 0.9951283 :EIG00306: 0.9954861 1.0200285 1.0234655 1.0237302 1.0278018 :EIG00311: 1.0366496 1.0384654 1.0437216 1.0490265 1.0501754 :EIG00316: 1.0570551 1.0601175 1.0631410 1.0655210 1.0656399 :EIG00321: 1.0690217 1.0790147 1.0816574 1.1062090 1.1131018 :EIG00326: 1.1183042 1.1183424 1.1297337 1.1394795 1.1426467 :EIG00331: 1.1495109 1.1500997 1.1503391 1.1594572 1.1649865 :EIG00336: 1.1762736 1.1793896 1.1955026 1.1962917 1.1978173 :EIG00341: 1.1992126 1.2044334 1.2048568 1.2075594 1.2102414 :EIG00346: 1.2117484 1.2145713 1.2153462 1.2155360 1.2209626 :EIG00351: 1.2370598 1.2381933 1.2432847 1.2560441 1.2772857 :EIG00356: 1.2879534 1.2886888 1.2979017 1.3049794 1.3146987 :EIG00361: 1.3245293 1.3375302 1.3452772 1.3555211 1.3707004 :EIG00366: 1.3709949 1.3728157 1.3983867 1.4010882 1.4090963 :EIG00371: 1.4240943 1.4248958 1.4331315 1.4333325 1.4423211 :EIG00376: 1.4488554 1.4675287 1.4695920 1.4848385 1.4966751 :EIG00381: 1.5100151 1.5128772 1.5136233 1.5214260 1.5435400 :EIG00386: 1.5547543 1.5633662 1.5700144 1.5700246 1.5763951 :EIG00391: 1.5890139 1.5941961 1.5977601 1.5996227 1.6010720 :EIG00396: 1.6043330 1.6050356 1.6075780 1.6135586 1.6178766 :EIG00401: 1.6215956 1.6224171 1.6360019 1.6380030 1.6570330 :EIG00406: 1.6688389 1.6739024 1.6756570 1.6860653 1.6882588 :EIG00411: 1.6941211 1.7052729 1.7164027 1.7221968 1.7254379 :EIG00416: 1.7537553 1.8037697 1.8080646 1.8097764 1.8100738 :EIG00421: 1.8341845 1.8371873 1.8391153 1.8426397 1.8519782 :EIG00426: 1.8603657 1.8613192 1.8626854 1.8769406 1.8794234 :EIG00431: 1.8830880 1.8844692 1.9103959 1.9330722 1.9474836 :EIG00436: 1.9508046 1.9551020 1.9574811 1.9688418 1.9757964 :EIG00441: 1.9762724 1.9847369 1.9873696 1.9936786 1.9944010 :EIG00446: 1.9993212 2.0054017 2.0093541 2.0205726 2.0236620 :EIG00451: 2.0251587 2.0262003 2.0382465 2.0396782 2.0423888 :EIG00456: 2.0528535 2.0583625 2.0600015 2.0696569 2.0696926 :EIG00461: 2.0754483 2.0787593 2.0839613 2.0861387 2.0894290 :EIG00466: 2.0895064 2.0905688 2.0929857 2.0979947 2.1080089 :EIG00471: 2.1233417 2.1237386 2.1306486 2.1399841 2.1400389 :EIG00476: 2.1469356 2.1538045 2.1592463 2.1669333 2.1680536 :EIG00481: 2.1694369 2.1729696 2.1793258 2.1806617 2.2103203 :EIG00486: 2.2125667 2.2319982 2.2402613 2.2460327 2.2538326 :EIG00491: 2.2581059 2.2651514 2.2694546 2.2713767 2.2793279 :EIG00496: 2.2796300 2.2860662 2.2945168 2.3007479 2.3065161 :EIG00501: 2.3122886 2.3151168 2.3195237 2.3209868 2.3223079 :EIG00506: 2.3245799 2.3362046 2.3406899 2.3426842 2.3444046 :EIG00511: 2.3526978 2.3560332 2.3604053 2.3633826 2.3729944 :EIG00516: 2.3753923 2.3867129 2.3885364 2.3942370 2.3986709 :EIG00521: 2.4012861 2.4127192 2.4149221 2.4207245 2.4222431 :EIG00526: 2.4296137 2.4325100 2.4356361 2.4422017 2.4444642 :EIG00531: 2.4605017 2.4609889 2.4622943 2.4702224 2.4729940 :EIG00536: 2.4803224 2.4817733 2.4844265 2.4866264 2.4907203 :EIG00541: 2.4942513 2.4968429 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2674729 -6.2674729 -6.2674726 -6.2674726 -6.2674480 -6.2674480 -6.2674442 -6.2674442 -6.2673205 -6.2673205 -6.2673205 -6.2673205 -6.2672906 -6.2672906 -6.2672905 -6.2672905 -3.7843759 -3.7843759 -3.7843462 -3.7843462 -3.7843422 -3.7843422 -3.7843399 -3.7843399 -3.7843268 -3.7843268 -3.7843264 -3.7843264 -3.7843086 -3.7843086 -3.7843085 -3.7843085 -3.7823484 -3.7823484 -3.7823372 -3.7823372 -3.7823329 -3.7823329 -3.7823177 -3.7823177 -3.7823114 -3.7823114 -3.7823096 -3.7823096 -3.7822981 -3.7822981 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-0.5307110 -0.5297120 -0.5297120 -0.5294440 -0.5294439 -0.5140094 -0.5140094 -0.5132162 -0.5132162 0.0135133 0.0135133 0.0135560 0.0135560 0.0136617 0.0136617 0.0136765 0.0136765 0.0180921 0.0180921 0.0181322 0.0181322 0.0182954 0.0182954 0.0183135 0.0183135 0.0909841 0.0909841 0.0923741 0.0923741 0.0923889 0.0923890 0.0940548 0.0940548 0.0994458 0.0994458 0.0994807 0.0994807 0.1221049 0.1221049 0.1221298 0.1221298 0.1663367 0.1663367 0.1664037 0.1664037 0.1720611 0.1720611 0.1720996 0.1720997 0.1783665 0.1783665 0.1785353 0.1785353 0.1910634 0.1910634 0.1912206 0.1912206 0.2097826 0.2097826 0.2124814 0.2124814 0.2141605 0.2141605 0.2149083 0.2149084 0.2304051 0.2304051 0.2356255 0.2356255 0.2446667 0.2446667 0.2452349 0.2452349 0.2456266 0.2456266 0.2458715 0.2458716 0.2489250 0.2489251 0.2497463 0.2497463 0.2560807 0.2560807 0.2587514 0.2587514 0.2694765 0.2694765 0.2728953 0.2728953 0.2741203 0.2741203 0.2859315 0.2859315 0.2989063 0.2989063 0.3000733 0.3000733 0.3137325 0.3137325 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0.5383069 0.5383069 0.5388737 0.5388737 0.5417783 0.5417783 0.5610026 0.5610026 0.5691629 0.5691629 0.5831580 0.5831580 0.5841715 0.5841715 0.6021013 0.6021013 0.6024879 0.6024879 0.6141160 0.6141160 0.6151505 0.6151505 0.6332394 0.6332394 0.6336471 0.6336471 0.6783557 0.6783557 0.6853712 0.6853712 0.6899294 0.6899294 0.6899927 0.6899927 0.6955966 0.6955966 0.6956033 0.6956033 0.7571366 0.7571366 0.7572293 0.7572293 0.7654441 0.7654441 0.7690208 0.7690209 0.8036114 0.8036114 0.8108576 0.8108576 0.8139742 0.8139742 0.8165036 0.8165036 0.8921066 0.8921066 0.8925796 0.8925796 0.9031455 0.9031455 0.9033537 0.9033537 0.9042717 0.9042717 0.9068246 0.9068246 0.9101884 0.9101884 0.9103215 0.9103215 0.9288011 0.9288011 0.9382226 0.9382226 0.9426499 0.9426499 0.9631150 0.9631150 0.9657340 0.9657340 0.9865789 0.9865789 0.9886369 0.9886369 0.9890060 0.9890060 0.9901343 0.9901343 0.9906250 0.9906250 0.9951148 0.9951148 0.9954693 0.9954693 1.0199853 1.0199853 1.0237204 1.0237204 1.0239910 1.0239910 1.0280065 1.0280065 1.0366739 1.0366739 1.0386141 1.0386141 1.0437852 1.0437852 1.0491900 1.0491900 1.0497355 1.0497355 1.0573016 1.0573016 1.0603454 1.0603454 1.0635897 1.0635897 1.0655873 1.0655873 1.0656715 1.0656715 1.0693169 1.0693169 1.0792530 1.0792530 1.0818560 1.0818560 1.1061703 1.1061703 1.1133915 1.1133915 1.1183045 1.1183045 1.1183386 1.1183386 1.1296466 1.1296466 1.1391944 1.1391944 1.1426723 1.1426723 1.1483768 1.1483768 1.1504338 1.1504338 1.1523181 1.1523181 1.1594668 1.1594668 1.1651635 1.1651635 1.1763996 1.1763996 1.1795870 1.1795870 1.1954912 1.1954912 1.1962452 1.1962452 1.1980888 1.1980888 1.1992376 1.1992376 1.2044722 1.2044722 1.2048986 1.2048986 1.2076758 1.2076758 1.2102499 1.2102499 1.2118080 1.2118080 1.2146296 1.2146296 1.2153706 1.2153706 1.2155450 1.2155450 1.2211693 1.2211694 1.2371291 1.2371291 1.2382527 1.2382527 1.2433328 1.2433328 1.2560866 1.2560866 1.2772750 1.2772750 1.2878467 1.2878467 1.2887050 1.2887050 1.2979050 1.2979050 1.3049866 1.3049866 1.3147163 1.3147163 1.3245969 1.3245969 1.3375396 1.3375396 1.3452579 1.3452579 1.3554224 1.3554224 1.3707520 1.3707520 1.3710394 1.3710394 1.3728144 1.3728144 1.3976301 1.3976301 1.4004333 1.4004333 1.4091592 1.4091592 1.4241575 1.4241575 1.4250003 1.4250003 1.4331025 1.4331025 1.4332840 1.4332840 1.4418341 1.4418341 1.4483139 1.4483139 1.4669833 1.4669833 1.4688200 1.4688200 1.4849321 1.4849321 1.4968239 1.4968239 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.231542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048914.0395 1.0255 1.0255 1.0238 0.6609 1.2551 0.7412 1.2694 1.2699 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1815 5.8323 -3.0847 0.0968 -0.7293 13.9986 -3.6480 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1706 0.1384 0.2016 4.9520 0.4350 0.0409 0.2613 QXX QXY QYY QZZ UP TO R :VZZ001: -3.68199 0.00130 -3.73010 7.41209 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.231509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048814.0395 1.0255 1.0255 1.0238 0.6612 1.2544 0.7410 1.2714 1.2717 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1815 5.8323 -3.0847 0.0968 -0.7293 13.9986 -3.6480 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1707 0.1384 0.2016 4.9520 0.4350 0.0409 0.2613 QXX QXY QYY QZZ UP TO R :VZZ002: -3.69079 -0.02065 -3.72062 7.41141 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.510955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7732 1.7732 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2216 -0.5658 0.0052 -0.7856 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3469 0.1749 0.3423 0.1452 0.3182 0.0131 0.3070 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49976 -0.00052 3.49776 -6.99751 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521643 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3930 0.1622 0.0143 1.7718 1.7718 1.7254 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7469 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3121 0.1646 0.3050 0.1562 0.2928 0.0131 0.2917 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60316 3.70197 3.60770 -7.21087 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521666 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3930 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2284 -0.5908 0.0060 -0.7469 0.0012 -0.7762 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3122 0.1646 0.3050 0.1562 0.2929 0.0131 0.2918 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60278 -3.70264 3.60799 -7.21076 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440393 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6441 3.7690 0.0205 0.0053 1.3354 1.3354 1.1498 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6111 -0.7322 0.0124 -1.1120 0.0028 -1.6844 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2272 3.7566 0.2724 0.0177 0.4169 0.0048 0.3707 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15190 -0.00113 -6.15621 12.30811 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386767 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6540 3.7161 0.0129 0.0030 1.2951 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1836 3.6931 0.2625 0.0109 0.3798 0.0025 0.3910 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34306 -0.06653 -4.34616 8.68922 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386704 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6540 3.7160 0.0129 0.0030 1.2958 1.2958 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4291 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1836 3.6930 0.2625 0.0109 0.3798 0.0025 0.3910 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34342 0.06556 -4.34571 8.68913 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479702 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6505 3.7926 0.0280 0.0065 1.2530 1.2531 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0389 0.2683 3.7671 0.2816 0.0240 0.4419 0.0055 0.4008 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36306 8.70164 3.36509 -6.72815 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479693 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6505 3.7926 0.0280 0.0065 1.2531 1.2530 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0389 0.2687 3.7671 0.2818 0.0240 0.4420 0.0055 0.4009 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36756 -8.70141 3.36193 -6.72950 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 536.004888 :SUM : SUM OF EIGENVALUES = -720.984659249 :XSUM : SUM OF EIGENVALUES = -721.588536748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1557477135 Phidc= 93.8605846181 Eimp-TrlogGimp= -42.9452550854 Tr(Sigma*G)/2-Phidc= -50.7048369046 = 17.5265156574 sum_i Sigma_oo(i)*n(i)/2= 43.4394548537 *n/2= 44.1031905073 :EORB -29.8138968106 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 291.614961827 0.000000000 0.000000000 291.614961827 :1S 001: 1S -5586.621778223 Ry :2S 001: 2S -975.813036546 Ry :2PP001: 2P* -934.593548752 Ry :2P 001: 2P -814.948852323 Ry :3S 001: 3S -227.532374984 Ry :3PP001: 3P* -209.094708302 Ry :3P 001: 3P -182.895264091 Ry :3DD001: 3D* -152.167025278 Ry :3D 001: 3D -146.506307214 Ry :4S 001: 4S -47.827623507 Ry :4PP001: 4P* -40.051424097 Ry :4P 001: 4P -33.854900294 Ry :4DD001: 4D* -21.123342832 Ry :4D 001: 4D -19.973170854 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 291.527050246 0.000000000 0.000000000 -291.527050246 :1S 002: 1S -5586.621761171 Ry :2S 002: 2S -975.813019115 Ry :2PP002: 2P* -934.593531386 Ry :2P 002: 2P -814.948834913 Ry :3S 002: 3S -227.532358520 Ry :3PP002: 3P* -209.094691678 Ry :3P 002: 3P -182.895247815 Ry :3DD002: 3D* -152.167008504 Ry :3D 002: 3D -146.506290518 Ry :4S 002: 4S -47.827615804 Ry :4PP002: 4P* -40.051416545 Ry :4P 002: 4P -33.854894099 Ry :4DD002: 4D* -21.123336995 Ry :4D 002: 4D -19.973165438 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.009044985 0.000000000 0.000000000 0.009044985 :1S 003: 1S -1169.777844848 Ry :2S 003: 2S -157.388604322 Ry :2PP003: 2P* -143.126857176 Ry :2P 003: 2P -138.098848850 Ry :3S 003: 3S -23.387308469 Ry :3PP003: 3P* -18.208528856 Ry :3P 003: 3P -17.437760521 Ry :3DD003: 3D* -8.350929620 Ry :3D 003: 3D -8.216433583 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.246358143 0.000000000 0.000000000 117.246358143 :1S 004: 1S -1169.801943348 Ry :2S 004: 2S -157.412519231 Ry :2PP004: 2P* -143.150780737 Ry :2P 004: 2P -138.122769184 Ry :3S 004: 3S -23.411394054 Ry :3PP004: 3P* -18.232614967 Ry :3P 004: 3P -17.461852789 Ry :3DD004: 3D* -8.375002944 Ry :3D 004: 3D -8.240509136 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.271911290 0.000000000 0.000000000 -117.271911290 :1S 005: 1S -1169.801964085 Ry :2S 005: 2S -157.412538630 Ry :2PP005: 2P* -143.150800318 Ry :2P 005: 2P -138.122788733 Ry :3S 005: 3S -23.411412291 Ry :3PP005: 3P* -18.232633195 Ry :3P 005: 3P -17.461870974 Ry :3DD005: 3D* -8.375021054 Ry :3D 005: 3D -8.240527229 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.004728867 0.000000000 0.000000000 -0.004728867 :1S 006: 1S -36.581290995 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.280561064 0.000000000 0.000000000 -299.280561064 :1S 007: 1S -36.574309587 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.283796122 0.000000000 0.000000000 299.283796122 :1S 008: 1S -36.574282541 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.884587841 186.486514366 -186.420909635 25.176760843 :1S 009: 1S -36.597888473 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.880771393 186.456341080 186.445397000 25.178758147 :1S 010: 1S -36.597863728 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981601 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.309359 0.000000 5496469.561797 5504161.871155 :RTO002: 2 7692.315956 0.000000 5496469.553164 5504161.869120 :RTO003: 3 163.737754 0.000000 72195.843098 72359.580852 :RTO004: 4 163.941093 0.000000 72195.838418 72359.779511 :RTO005: 5 163.941708 0.000000 72195.838512 72359.780220 :RTO006: 6 14.952609 0.000000 304.078952 319.031561 :RTO007: 7 15.123855 0.000000 304.083562 319.207417 :RTO008: 8 15.123641 0.000000 304.083540 319.207181 :RTO009: 9 14.997516 0.000000 304.067189 319.064705 :RTO010: 10 14.997430 0.000000 304.067186 319.064615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4038842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2315280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2314955 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107715 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5214593 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214820 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4403934 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3867673 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3867043 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4797023 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4796929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00145 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4039649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298641 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215173 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214978 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4408724 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869005 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869145 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802011 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000477 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000359 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000163 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0005226 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0001368 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0002320 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0005319 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0005521 :DIS : CHARGE DISTANCE ( 0.0011526 for atom 2 spin 1) 0.0004546 :BIG check (qbig,qrms,qtot) 0.384D-03 0.416D-03 0.455D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35321 DISTAN 1.212E-02 % :CHARG: CLM CHARGE /ATOM 82.13287 DISTAN 7.838E-04 % Step History 1 1.5612E-01 1.0314E+00 3.7484E-01 1.0000E+00 2 1.4601E-01 1.2089E+00 3.9858E-01 1.0000E+00 3 1.2814E-01 8.4934E-01 3.4815E-01 1.0000E+00 4 1.2892E-01 1.2145E+00 4.0326E-01 1.0000E+00 5 1.1675E-01 1.0627E+00 1.7833E-01 1.0000E+00 6 1.0765E-01 1.0117E+00 2.0145E-01 1.0000E+00 7 1.0244E-01 1.0262E+00 1.6436E-01 1.0000E+00 8 9.8827E-02 1.0262E+00 2.2516E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 11 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.576415E+00 0.000000E+00 2.673164E-01 6.234333E+00 7.807012E+00 0.000000E+00 2 3.281704E-01 0.000000E+00 1.835816E-01 9.236807E-01 1.212150E+00 0.000000E+00 3 5.148121E-02 0.000000E+00 3.754386E-01 6.498642E-01 6.761029E-01 0.000000E+00 4 6.750658E-03 4.237902E-03 1.844516E-01 1.373483E-01 2.084573E-01 0.000000E+00 5 6.750658E-03 -4.237902E-03 3.276743E-01 2.533976E-02 1.382387E-03 0.000000E+00 6 -9.259635E-04 4.434499E-04 2.500458E-01 1.411177E-03 1.502945E-02 0.000000E+00 7 -9.259635E-04 -4.434499E-04 3.083205E-01 9.674700E-03 2.115819E-02 0.000000E+00 8 1.530549E-03 0.000000E+00 7.241743E-02 1.834783E-02 2.795435E-02 0.000000E+00 :INFO : / 0.227D+01 0.395D+01 :INFO : Ratio Explained 5.253E-06 Expected diagonalization 1.6780E+00 2.5000E-04 :INFO : Singular value 7.822E+00 Weight 1.000E+00 Projections 5.910E-03 -1.299E-03 :INFO : Singular value 1.222E+00 Weight 1.000E+00 Projections 1.033E-02 -3.339E-03 :INFO : Singular value 6.763E-01 Weight 1.000E+00 Projections -1.034E-02 2.834E-03 :INFO : Singular value 2.171E-01 Weight 1.000E+00 Projections 7.499E-03 1.647E-02 :INFO : Singular value 2.826E-02 Weight 9.999E-01 Projections -9.635E-03 -5.737E-03 :INFO : Singular value 2.114E-02 Weight 9.999E-01 Projections 7.835E-03 1.214E-02 :INFO : Singular value 1.443E-02 Weight 9.997E-01 Projections -4.794E-03 -3.258E-03 :INFO : Singular value 1.355E-03 Weight 9.671E-01 Projections -1.655E-03 -1.314E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 111.18 5.579E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 133.52 6.330E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.21 :INFO : Bounds 0.995D-01 0.200D+00 0.534D+00 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 7.97 RED 0.950 PRED 0.225 NEXT 0.281 COND 1.77E-01 :INFOA : Angle MSEC to MSR1 Full 59.50 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.267E-03 |PRATT|= 7.101E-03 ANGLE= 105.1 DEGREES :DIRQ : |MSR1|= 1.302E-03 |PRATT|= 6.438E-03 ANGLE= 99.9 DEGREES :DIR : |MSR1|= 1.816E-03 |PRATT|= 9.585E-03 ANGLE= 102.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.100 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4022658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107983 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215145 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215212 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4409383 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869588 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869720 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802737 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.34018128 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 104.866 0.000 0.000 -104.866 partial forces :FOR002: 2.ATOM 104.824 0.000 0.000 104.824 partial forces :FOR003: 3.ATOM 0.004 0.000 0.000 -0.004 partial forces :FOR004: 4.ATOM 6.174 0.000 0.000 6.174 partial forces :FOR005: 5.ATOM 6.163 0.000 0.000 -6.163 partial forces :FOR006: 6.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR007: 7.ATOM 89.502 0.000 0.000 89.502 partial forces :FOR008: 8.ATOM 89.499 0.000 0.000 -89.499 partial forces :FOR009: 9.ATOM 80.027 -55.970 55.943 -11.916 partial forces :FOR010: 10.ATOM 80.031 -55.976 -55.944 -11.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -104.866 partial forces :FCA002: 2.ATOM 0.000 0.000 104.824 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.004 partial forces :FCA004: 4.ATOM 0.000 0.000 6.174 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.163 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.005 partial forces :FCA007: 7.ATOM 0.000 0.000 89.502 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.499 partial forces :FCA009: 9.ATOM -55.970 55.943 -11.916 partial forces :FCA010: 10.ATOM -55.976 -55.944 -11.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -104.865748980 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 104.823942376 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.004034549 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.174436311 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.162553395 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.005268137 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.502211529 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.499208547 partial forces :FGL009: 9.ATOM -55.969657119 55.943375682 -11.916092790 partial forces :FGL010: 10.ATOM -55.975608501 -55.943527896 -11.917756217 partial forces ------- Sr3Ir2O7-000AFM.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 10 INDEPENDENT AND 48 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr3Ir2O7-000 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49642 10.49642 40.05750 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 4413.32540 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 320 Factor: 2.00 ATOMNUMBER= 1 Ir1 VCOUL-ZERO = -0.73064E-01 :EFG001: EFG = 7.43768 *10**21 V / m**2 V20 TOT/SRF= 6.44122 -0.01118 V22 TOT/SRF= 0.02438 0.00010 V22M TOT/SRF= 0.00133 -0.00003 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.69446 0.00133 0.00000 -3.69443 0.00000 0.00000 0.00133 -3.74322 0.00000 0.00000 -3.74326 0.00000 0.00000 0.00000 7.43768 0.00000 0.00000 7.43768 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0272 0.0000 0.0272 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 1.6 :ETA001: ASYMM. ETA = 0.00657 ATOMNUMBER= 2 Ir2 VCOUL-ZERO = -0.73074E-01 :EFG002: EFG = 7.43732 *10**21 V / m**2 V20 TOT/SRF= 6.44091 -0.01118 V22 TOT/SRF= 0.01502 0.00005 V22M TOT/SRF= -0.02084 -0.00005 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70364 -0.02084 0.00000 -3.69297 0.00000 0.00000 -0.02084 -3.73367 0.00000 0.00000 -3.74435 0.00000 0.00000 0.00000 7.43732 0.00000 0.00000 7.43732 MAIN DIRECTIONS OF THE EFG 1.0000 0.5121 0.0000 -0.5121 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 27.1 :ETA002: ASYMM. ETA = 0.00691 ATOMNUMBER= 3 Sr3 VCOUL-ZERO = 0.28555E+00 :EFG003: EFG = -7.02832 *10**21 V / m**2 V20 TOT/SRF= -6.08671 -0.04583 V22 TOT/SRF= 0.00100 0.00001 V22M TOT/SRF= -0.00053 -0.00001 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.51517 -0.00053 0.00000 3.51530 0.00000 0.00000 -0.00053 3.51316 0.00000 0.00000 3.51303 0.00000 0.00000 0.00000 -7.02832 0.00000 0.00000 -7.02832 MAIN DIRECTIONS OF THE EFG 1.0000 0.2472 0.0000 -0.2472 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 13.9 :ETA003: ASYMM. ETA = 0.00032 ATOMNUMBER= 4 Sr4 VCOUL-ZERO = 0.25930E+00 :EFG004: EFG = 7.35498 *10**21 V / m**2 V20 TOT/SRF= -6.27171 -0.04415 V22 TOT/SRF= -0.00243 -0.00000 V22M TOT/SRF= 3.73400 0.03129 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61854 3.73400 0.00000 -0.11303 0.00000 0.00000 3.73400 3.62340 0.00000 0.00000 7.35498 0.00000 0.00000 0.00000 -7.24194 0.00000 0.00000 -7.24194 MAIN DIRECTIONS OF THE EFG 1.0000 0.9993 0.0000 -0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 45.0 :ETA004: ASYMM. ETA = 0.96926 ATOMNUMBER= 5 Sr5 VCOUL-ZERO = 0.25931E+00 :EFG005: EFG = 7.35564 *10**21 V / m**2 V20 TOT/SRF= -6.27166 -0.04416 V22 TOT/SRF= -0.00253 -0.00000 V22M TOT/SRF= -3.73470 -0.03130 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.61841 -3.73470 0.00000 -0.11376 0.00000 0.00000 -3.73470 3.62348 0.00000 0.00000 7.35564 0.00000 0.00000 0.00000 -7.24189 0.00000 0.00000 -7.24189 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9993 0.0000 0.9993 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 45.0 :ETA005: ASYMM. ETA = 0.96907 ATOMNUMBER= 6 O VCOUL-ZERO = 0.63220E+00 :EFG006: EFG = 13.49307 *10**21 V / m**2 V20 TOT/SRF= 11.68534 0.94711 V22 TOT/SRF= 0.00221 0.00004 V22M TOT/SRF= -0.00116 -0.00002 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -6.74432 -0.00116 0.00000 -6.74404 0.00000 0.00000 -0.00116 -6.74875 0.00000 0.00000 -6.74904 0.00000 0.00000 0.00000 13.49307 0.00000 0.00000 13.49307 MAIN DIRECTIONS OF THE EFG 1.0000 0.2470 0.0000 -0.2470 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 13.9 :ETA006: ASYMM. ETA = 0.00037 ATOMNUMBER= 7 O VCOUL-ZERO = 0.67831E+00 :EFG007: EFG = 9.40205 *10**21 V / m**2 V20 TOT/SRF= 8.14242 0.58886 V22 TOT/SRF= 0.00155 0.00003 V22M TOT/SRF= -0.06698 -0.00108 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69947 -0.06698 0.00000 -4.63403 0.00000 0.00000 -0.06698 -4.70258 0.00000 0.00000 -4.76802 0.00000 0.00000 0.00000 9.40205 0.00000 0.00000 9.40205 MAIN DIRECTIONS OF THE EFG 1.0000 0.9771 0.0000 -0.9771 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG007: ANGLE WITH OLD X-AXIS = 44.3 :ETA007: ASYMM. ETA = 0.01425 ATOMNUMBER= 8 O VCOUL-ZERO = 0.67831E+00 :EFG008: EFG = 9.40203 *10**21 V / m**2 V20 TOT/SRF= 8.14240 0.58887 V22 TOT/SRF= 0.00115 0.00001 V22M TOT/SRF= 0.06597 0.00106 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.69986 0.06597 0.00000 -4.63503 0.00000 0.00000 0.06597 -4.70217 0.00000 0.00000 -4.76700 0.00000 0.00000 0.00000 9.40203 0.00000 0.00000 9.40203 MAIN DIRECTIONS OF THE EFG 1.0000 -0.9827 0.0000 0.9827 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG008: ANGLE WITH OLD X-AXIS = 44.5 :ETA008: ASYMM. ETA = 0.01404 ATOMNUMBER= 9 O VCOUL-ZERO = 0.58597E+00 :EFG009: EFG = 13.23850 *10**21 V / m**2 V20 TOT/SRF= -6.32764 -0.44426 V22 TOT/SRF= -0.00112 -0.00003 V22M TOT/SRF= 9.58524 0.81643 V21 TOT/SRF= 0.28030 -0.02004 V21M TOT/SRF= -0.28016 0.02005 3.65215 9.58524 0.28030 13.23850 0.00000 0.00000 9.58524 3.65438 -0.28016 0.00000 -7.41260 0.00000 0.28030 -0.28016 -7.30653 0.00000 0.00000 -5.82590 MAIN DIRECTIONS OF THE EFG 0.9999 -0.1893 1.0000 1.0000 0.1893 -0.9999 0.0000 1.0000 0.3785 :ANG009: ANGLE WITH OLD X-AXIS = 45.5 :ETA009: ASYMM. ETA = 0.11986 ATOMNUMBER= 10 O VCOUL-ZERO = 0.58599E+00 :EFG010: EFG = 13.23903 *10**21 V / m**2 V20 TOT/SRF= -6.32892 -0.44428 V22 TOT/SRF= 0.00288 0.00002 V22M TOT/SRF= -9.58503 -0.81641 V21 TOT/SRF= 0.28029 -0.02004 V21M TOT/SRF= 0.28015 -0.02005 3.65688 -9.58503 0.28029 13.23903 0.00000 0.00000 -9.58503 3.65112 0.28015 0.00000 -5.82512 0.00000 0.28029 0.28015 -7.30801 0.00000 0.00000 -7.41391 MAIN DIRECTIONS OF THE EFG 1.0000 0.9997 -0.1889 -0.9997 1.0000 -0.1890 0.0000 0.3779 1.0000 :ANG010: ANGLE WITH OLD X-AXIS = 45.5 :ETA010: ASYMM. ETA = 0.12001 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 395.140618899 0.000000000 0.000000000 -395.140618899 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 395.065183780 0.000000000 0.000000000 395.065183780 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.026987897 0.000000000 0.000000000 -0.026987897 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 111.145519532 0.000000000 0.000000000 -111.145519532 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF005: 5.ATOM 111.163103479 0.000000000 0.000000000 111.163103479 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF006: 6.ATOM 0.003717250 0.000000000 0.000000000 -0.003717250 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF007: 7.ATOM 388.819790952 0.000000000 0.000000000 388.819790952 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF008: 8.ATOM 388.796536053 0.000000000 0.000000000 -388.796536053 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF009: 9.ATOM 344.867582077 -242.489843405 242.397520832 -37.091331968 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF010: 10.ATOM 344.892325210 -242.483183611 -242.440683286 -37.082836223 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341807E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1341807E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341747E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.1341747E-01 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2997935E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.2997935E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5199352E-02 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5199352E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5199541E-02 :FIT005: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 5 0.5199541E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1034403E-02 :FIT006: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 6 0.1034403E-02 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5364441E-03 :FIT007: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 7 0.5364441E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5364929E-03 :FIT008: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 8 0.5364929E-03 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1377359E-02 :FIT009: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 9 0.1377359E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1381200E-02 :FIT010: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 10 0.1381200E-02 :DEN : DENSITY INTEGRAL = -143849.46516614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.64307 -0.64307 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.53766 0.53766 :VZERO:v0,v0c,v0x -1.50479 -0.64307 -0.86172 v5,v5c,v5x -1.50479 -0.64307 -0.86172 :VZERY:v0,v0c,v0x -0.08819 0.53766 -0.62585 v5,v5c,v5x -0.08819 0.53766 -0.62585 :VZERX:v0,v0c,v0x -0.08819 0.53767 -0.62585 v5,v5c,v5x -0.08819 0.53767 -0.62585 ------- Sr3Ir2O7-000AFM.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3965 APW+lo :E0_0001: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.3965 APW+lo :E1_0001: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 146 LOCAL ORBITAL :E3_0001: E( 3)= 0.3965 APW+lo :E3_0001: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 143 LOCAL ORBITAL :E2_0001: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 145 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3965 APW+lo :E0_0002: E( 0)= -6.3038 E(BOTTOM)= -6.487 E(TOP)= -6.121 4 5 157 LOCAL ORBITAL :E1_0002: E( 1)= 0.3965 APW+lo :E1_0002: E( 1)= -3.1591 E(BOTTOM)= -3.642 E(TOP)= -2.677 3 4 150 LOCAL ORBITAL :E3_0002: E( 3)= 0.3965 APW+lo :E3_0002: E( 3)= -3.6524 E(BOTTOM)= -3.666 E(TOP)= -3.639 0 1 142 LOCAL ORBITAL :E2_0002: E( 2)= 0.3965 E(BOTTOM)= -0.537 E(TOP)= -200.000 2 -1 144 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr3 :e__0003: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3965 APW+lo :E0_0003: E( 0)= -1.9388 E(BOTTOM)= -2.391 E(TOP)= -1.487 3 4 175 LOCAL ORBITAL :E1_0003: E( 1)= -0.5548 E(BOTTOM)= -1.249 E(TOP)= 0.140 2 3 177 APW+lo :E1_0003: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr4 :e__0004: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= 0.3965 APW+lo :E0_0004: E( 0)= -1.9636 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 171 LOCAL ORBITAL :E1_0004: E( 1)= -0.5798 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 175 APW+lo :E1_0004: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr5 :e__0005: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= 0.3965 APW+lo :E0_0005: E( 0)= -1.9635 E(BOTTOM)= -2.416 E(TOP)= -1.511 3 4 169 LOCAL ORBITAL :E1_0005: E( 1)= -0.5797 E(BOTTOM)= -1.274 E(TOP)= 0.115 2 3 179 APW+lo :E1_0005: E( 1)= 0.3965 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0006: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.6548 E(BOTTOM)= -1.746 E(TOP)= 0.436 1 2 206 APW+lo :E0_0006: E( 0)= 0.3965 LOCAL ORBITAL :E1_0006: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0007: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 205 APW+lo :E0_0007: E( 0)= 0.3965 LOCAL ORBITAL :E1_0007: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0008: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.6283 E(BOTTOM)= -1.714 E(TOP)= 0.458 1 2 208 APW+lo :E0_0008: E( 0)= 0.3965 LOCAL ORBITAL :E1_0008: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0009: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.6865 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 216 APW+lo :E0_0009: E( 0)= 0.3965 LOCAL ORBITAL :E1_0009: E( 1)= 0.3965 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0010: OVERALL ENERGY PARAMETER IS 0.3965 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.6865 E(BOTTOM)= -1.781 E(TOP)= 0.408 1 2 213 APW+lo :E0_0010: E( 0)= 0.3965 LOCAL ORBITAL :E1_0010: E( 1)= 0.3965 APW+lo K= 0.04545 0.04545 0.16667 1 :RKM : MATRIX SIZE 5647LOs: 452 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2675248 -6.2675245 -6.2675000 -6.2674961 -6.2673722 :EIG00006: -6.2673722 -6.2673423 -6.2673422 -3.6562809 -3.6562578 :EIG00011: -3.6562273 -3.6562200 -3.6562183 -3.6562084 -3.6562078 :EIG00016: -3.6561896 -3.6548943 -3.6548916 -3.6548888 -3.6548810 :EIG00021: -3.6548751 -3.6548747 -3.6548700 -3.6548672 -3.6548589 :EIG00026: -3.6548474 -3.6548426 -3.6548391 -3.6548382 -3.6548346 :EIG00031: -3.6548272 -3.6548194 -3.6483406 -3.6483057 -3.6482804 :EIG00036: -3.6482721 -3.6482587 -3.6482403 -3.6482367 -3.6482274 :EIG00041: -3.6468055 -3.6467940 -3.6467833 -3.6467774 -3.6467749 :EIG00046: -3.6467710 -3.6467659 -3.6467629 -3.6467615 -3.6467513 :EIG00051: -3.6467490 -3.6467465 -3.6467417 -3.6467350 -3.6467343 :EIG00056: -3.6467294 -3.6379855 -3.6379842 -3.6379769 -3.6379408 :EIG00061: -3.6379304 -3.6379270 -3.6379194 -3.6379170 -3.0929551 :EIG00066: -3.0929111 -3.0928347 -3.0928342 -3.0925492 -3.0925290 :EIG00071: -3.0925031 -3.0925028 -3.0905703 -3.0905611 -3.0905388 :EIG00076: -3.0905322 -3.0905286 -3.0905225 -3.0904997 -3.0904898 :EIG00081: -3.0895552 -3.0895342 -3.0895308 -3.0895192 -3.0895156 :EIG00086: -3.0894934 -3.0894853 -3.0894795 -1.9110794 -1.9110650 :EIG00091: -1.9075475 -1.9075306 -1.9067103 -1.9067102 -1.9066986 :EIG00096: -1.9066985 -1.8842347 -1.8842323 -1.8815713 -1.8815713 :EIG00101: -0.8499248 -0.8482155 -0.8392741 -0.8367149 -0.7924891 :EIG00106: -0.7924862 -0.7811755 -0.7811698 -0.7609627 -0.7608921 :EIG00111: -0.7583805 -0.7583557 -0.7537815 -0.7537160 -0.7529446 :EIG00116: -0.7526560 -0.7411214 -0.7410381 -0.7410338 -0.7346160 :EIG00121: -0.7195049 -0.7124871 -0.7124846 -0.7095575 -0.7059710 :EIG00126: -0.7037357 -0.7037356 -0.7017872 -0.6069774 -0.6064904 :EIG00131: -0.6049994 -0.6038354 -0.5961797 -0.5957113 -0.5948247 :EIG00136: -0.5925843 -0.5909485 -0.5904390 -0.5868620 -0.5850925 :EIG00141: -0.5833375 -0.5817159 -0.5786619 -0.5775819 -0.5768609 :EIG00146: -0.5687226 -0.5678747 -0.5678739 -0.5651266 -0.5649867 :EIG00151: -0.5620526 -0.5586192 -0.5574362 -0.5573097 -0.5569542 :EIG00156: -0.5562997 -0.5562612 -0.5558657 -0.5551674 -0.5529379 :EIG00161: -0.5488851 -0.5488826 -0.5303103 -0.5296162 0.0148724 :EIG00166: 0.0148823 0.0149480 0.0149873 0.0209733 0.0209874 :EIG00171: 0.0210847 0.0211258 0.0934077 0.0937225 0.0937447 :EIG00176: 0.0966029 0.1004220 0.1004442 0.1220208 0.1220424 :EIG00181: 0.1671893 0.1672611 0.1695794 0.1696355 0.1847199 :EIG00186: 0.1848909 0.1872200 0.1874056 0.2249816 0.2261378 :EIG00191: 0.2267646 0.2271700 0.2274515 0.2325637 0.2333018 :EIG00196: 0.2336626 0.2338271 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0.7507117 :EIG00281: 0.7603161 0.7641698 0.8035022 0.8108649 0.8139739 :EIG00286: 0.8164616 0.8916879 0.8921532 0.9028557 0.9036473 :EIG00291: 0.9042566 0.9063236 0.9071144 0.9071428 0.9287180 :EIG00296: 0.9381923 0.9427045 0.9631136 0.9656898 0.9845919 :EIG00301: 0.9849792 0.9862144 0.9865910 0.9867250 0.9951389 :EIG00306: 0.9954967 1.0200418 1.0234694 1.0237341 1.0278111 :EIG00311: 1.0366533 1.0384812 1.0437302 1.0490321 1.0501804 :EIG00316: 1.0570675 1.0601216 1.0631434 1.0655436 1.0656626 :EIG00321: 1.0690281 1.0790358 1.0816806 1.1062314 1.1131107 :EIG00326: 1.1183119 1.1183690 1.1297403 1.1394915 1.1426678 :EIG00331: 1.1495398 1.1501288 1.1503659 1.1594655 1.1650015 :EIG00336: 1.1762793 1.1793973 1.1955167 1.1963011 1.1978413 :EIG00341: 1.1992319 1.2044431 1.2048610 1.2075649 1.2102454 :EIG00346: 1.2117522 1.2145857 1.2153606 1.2155510 1.2209758 :EIG00351: 1.2370735 1.2382166 1.2433089 1.2560591 1.2772980 :EIG00356: 1.2879675 1.2887024 1.2979152 1.3049767 1.3147058 :EIG00361: 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1.9873704 1.9936796 1.9944015 :EIG00446: 1.9993240 2.0054128 2.0093598 2.0205899 2.0236773 :EIG00451: 2.0251710 2.0262054 2.0382528 2.0396835 2.0423927 :EIG00456: 2.0528583 2.0583710 2.0600036 2.0696582 2.0697020 :EIG00461: 2.0754567 2.0787683 2.0839729 2.0861480 2.0894371 :EIG00466: 2.0895174 2.0905736 2.0929948 2.0980038 2.1080113 :EIG00471: 2.1233426 2.1237343 2.1306505 2.1399873 2.1400392 :EIG00476: 2.1469394 2.1538077 2.1592505 2.1669337 2.1680535 :EIG00481: 2.1694344 2.1729734 2.1793298 2.1806634 2.2103293 :EIG00486: 2.2125755 2.2320001 2.2402673 2.2460374 2.2538382 :EIG00491: 2.2581078 2.2651597 2.2694604 2.2713819 2.2793299 :EIG00496: 2.2796354 2.2860684 2.2945163 2.3007491 2.3065175 :EIG00501: 2.3122939 2.3151200 2.3195261 2.3209937 2.3223125 :EIG00506: 2.3245828 2.3362155 2.3406969 2.3426872 2.3444109 :EIG00511: 2.3527024 2.3560362 2.3604087 2.3633861 2.3730025 :EIG00516: 2.3753965 2.3867185 2.3885383 2.3942454 2.3986788 :EIG00521: 2.4012939 2.4127247 2.4149244 2.4207332 2.4222468 :EIG00526: 2.4296176 2.4325154 2.4356417 2.4422052 2.4444671 :EIG00531: 2.4605107 2.4609993 2.4623024 2.4702261 2.4729963 :EIG00536: 2.4803282 2.4817762 2.4844320 2.4866311 2.4907300 :EIG00541: 2.4942558 2.4968451 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- Sr3Ir2O7-000AFM.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.04545 0.04545 0.16667 1 MATRIX SIZE= 1084 WEIGHT= 8.00 EIGENVALUES ARE: -6.2675248 -6.2675248 -6.2675245 -6.2675245 -6.2675000 -6.2675000 -6.2674961 -6.2674961 -6.2673722 -6.2673722 -6.2673722 -6.2673722 -6.2673423 -6.2673423 -6.2673422 -6.2673422 -3.7843905 -3.7843905 -3.7843614 -3.7843614 -3.7843564 -3.7843564 -3.7843535 -3.7843535 -3.7843416 -3.7843416 -3.7843412 -3.7843412 -3.7843227 -3.7843227 -3.7843226 -3.7843226 -3.7823625 -3.7823625 -3.7823514 -3.7823514 -3.7823466 -3.7823466 -3.7823317 -3.7823317 -3.7823255 -3.7823255 -3.7823236 -3.7823236 -3.7823120 -3.7823120 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1.0280156 1.0280156 1.0366776 1.0366776 1.0386297 1.0386297 1.0437939 1.0437939 1.0491955 1.0491955 1.0497410 1.0497410 1.0573131 1.0573131 1.0603496 1.0603496 1.0635925 1.0635925 1.0656094 1.0656094 1.0656941 1.0656941 1.0693236 1.0693236 1.0792740 1.0792740 1.0818792 1.0818792 1.1061927 1.1061927 1.1134005 1.1134005 1.1183311 1.1183311 1.1183462 1.1183462 1.1296533 1.1296533 1.1392068 1.1392068 1.1426935 1.1426935 1.1484050 1.1484050 1.1504623 1.1504623 1.1523452 1.1523452 1.1594752 1.1594752 1.1651788 1.1651788 1.1764053 1.1764053 1.1795947 1.1795947 1.1955053 1.1955053 1.1962557 1.1962557 1.1981114 1.1981114 1.1992565 1.1992565 1.2044819 1.2044819 1.2049028 1.2049028 1.2076815 1.2076815 1.2102539 1.2102539 1.2118119 1.2118119 1.2146439 1.2146439 1.2153849 1.2153850 1.2155600 1.2155600 1.2211827 1.2211827 1.2371429 1.2371429 1.2382759 1.2382759 1.2433569 1.2433569 1.2561016 1.2561016 1.2772873 1.2772873 1.2878608 1.2878608 1.2887186 1.2887186 1.2979186 1.2979186 1.3049839 1.3049839 1.3147233 1.3147233 1.3246095 1.3246095 1.3375513 1.3375513 1.3452675 1.3452675 1.3554340 1.3554340 1.3707658 1.3707658 1.3710549 1.3710549 1.3728186 1.3728186 1.3976442 1.3976442 1.4004476 1.4004476 1.4091771 1.4091771 1.4241563 1.4241564 1.4249983 1.4249983 1.4331048 1.4331048 1.4332865 1.4332866 1.4418529 1.4418529 1.4483300 1.4483300 1.4669977 1.4669977 1.4688318 1.4688318 1.4849479 1.4849479 1.4968402 1.4968402 ******************************************************** ------- Sr3Ir2O7-000AFM.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY = 0.57815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048114.0395 1.0255 1.0255 1.0238 0.6610 1.2553 0.7413 1.2688 1.2693 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0186 -6.1815 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6480 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1460 0.1659 0.1384 0.2075 4.9513 0.4382 0.0409 0.2590 QXX QXY QYY QZZ UP TO R :VZZ001: -3.71597 0.00147 -3.76352 7.47949 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048114.0395 1.0255 1.0255 1.0238 0.6612 1.2546 0.7411 1.2708 1.2711 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6480 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1460 0.1660 0.1384 0.2075 4.9513 0.4381 0.0409 0.2590 QXX QXY QYY QZZ UP TO R :VZZ002: -3.72461 -0.02025 -3.75440 7.47901 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511012 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7856 0.0010 -0.7996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0321 0.3443 0.1749 0.3396 0.1452 0.3161 0.0131 0.3044 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49965 -0.00048 3.49765 -6.99731 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521769 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7469 0.0012 -0.7761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0343 0.3112 0.1646 0.3030 0.1562 0.2908 0.0131 0.2900 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60286 3.70205 3.60748 -7.21034 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521723 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7469 0.0012 -0.7761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3112 0.1646 0.3031 0.1562 0.2908 0.0131 0.2900 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60259 -3.70272 3.60771 -7.21030 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440170 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7688 0.0205 0.0053 1.3353 1.3354 1.1497 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6110 -0.7321 0.0124 -1.1119 0.0028 -1.6843 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2234 3.7564 0.2769 0.0177 0.4200 0.0048 0.3881 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15123 -0.00113 -6.15555 12.30677 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386555 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7159 0.0129 0.0030 1.2950 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1979 3.6929 0.2611 0.0109 0.3892 0.0025 0.4006 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34324 -0.06653 -4.34655 8.68979 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386507 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7158 0.0129 0.0030 1.2957 1.2957 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1975 3.6928 0.2610 0.0109 0.3890 0.0025 0.4005 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34380 0.06559 -4.34586 8.68967 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479514 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6504 3.7925 0.0280 0.0065 1.2529 1.2531 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2638 3.7670 0.2798 0.0240 0.4404 0.0055 0.4005 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36258 8.70198 3.36465 -6.72723 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479539 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6504 3.7925 0.0280 0.0065 1.2531 1.2530 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2637 3.7670 0.2798 0.0240 0.4404 0.0055 0.4005 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36719 -8.70184 3.36152 -6.72872 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 535.994384 :SUM : SUM OF EIGENVALUES = -720.991022092 :XSUM : SUM OF EIGENVALUES = -721.574387894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 8 --- Tr(Sigma*G)/2= 43.1571829853 Phidc= 93.8478375771 Eimp-TrlogGimp= -42.9719993226 Tr(Sigma*G)/2-Phidc= -50.6906545919 = 17.5268339787 sum_i Sigma_oo(i)*n(i)/2= 43.4409849581 *n/2= 44.0980018358 :EORB -29.8055577638 ------- Sr3Ir2O7-000AFM.scfc -------- 1.ATOM Ir1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO001: 1.ATOM 290.792723204 0.000000000 0.000000000 290.792723204 :1S 001: 1S -5586.621681978 Ry :2S 001: 2S -975.812950711 Ry :2PP001: 2P* -934.593460265 Ry :2P 001: 2P -814.948765531 Ry :3S 001: 3S -227.532315973 Ry :3PP001: 3P* -209.094647009 Ry :3P 001: 3P -182.895206463 Ry :3DD001: 3D* -152.166961650 Ry :3D 001: 3D -146.506244693 Ry :4S 001: 4S -47.827618368 Ry :4PP001: 4P* -40.051419352 Ry :4P 001: 4P -33.854901657 Ry :4DD001: 4D* -21.123345279 Ry :4D 001: 4D -19.973175157 Ry 2.ATOM Ir2 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 290.742142386 0.000000000 0.000000000 -290.742142386 :1S 002: 1S -5586.621689853 Ry :2S 002: 2S -975.812956607 Ry :2PP002: 2P* -934.593466592 Ry :2P 002: 2P -814.948771574 Ry :3S 002: 3S -227.532319255 Ry :3PP002: 3P* -209.094650432 Ry :3P 002: 3P -182.895209752 Ry :3DD002: 3D* -152.166965223 Ry :3D 002: 3D -146.506248198 Ry :4S 002: 4S -47.827623313 Ry :4PP002: 4P* -40.051424392 Ry :4P 002: 4P -33.854907227 Ry :4DD002: 4D* -21.123351041 Ry :4D 002: 4D -19.973181085 Ry 3.ATOM Sr3 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.019908176 0.000000000 0.000000000 0.019908176 :1S 003: 1S -1169.777731982 Ry :2S 003: 2S -157.388500780 Ry :2PP003: 2P* -143.126751970 Ry :2P 003: 2P -138.098743927 Ry :3S 003: 3S -23.387222998 Ry :3PP003: 3P* -18.208443231 Ry :3P 003: 3P -17.437675363 Ry :3DD003: 3D* -8.350843922 Ry :3D 003: 3D -8.216348052 Ry 4.ATOM Sr4 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 117.326267411 0.000000000 0.000000000 117.326267411 :1S 004: 1S -1169.801957065 Ry :2S 004: 2S -157.412532200 Ry :2PP004: 2P* -143.150793852 Ry :2P 004: 2P -138.122782274 Ry :3S 004: 3S -23.411404969 Ry :3PP004: 3P* -18.232625896 Ry :3P 004: 3P -17.461863660 Ry :3DD004: 3D* -8.375013895 Ry :3D 004: 3D -8.240520067 Ry 5.ATOM Sr5 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO005: 5.ATOM 117.334688012 0.000000000 0.000000000 -117.334688012 :1S 005: 1S -1169.801924662 Ry :2S 005: 2S -157.412502951 Ry :2PP005: 2P* -143.150764010 Ry :2P 005: 2P -138.122752532 Ry :3S 005: 3S -23.411382776 Ry :3PP005: 3P* -18.232603637 Ry :3P 005: 3P -17.461841580 Ry :3DD005: 3D* -8.374991547 Ry :3D 005: 3D -8.240497782 Ry 6.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO006: 6.ATOM 0.002581198 0.000000000 0.000000000 -0.002581198 :1S 006: 1S -36.581195134 Ry 7.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO007: 7.ATOM 299.310111207 0.000000000 0.000000000 -299.310111207 :1S 007: 1S -36.574211000 Ry 8.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO008: 8.ATOM 299.310233506 0.000000000 0.000000000 299.310233506 :1S 008: 1S -36.574188925 Ry 9.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO009: 9.ATOM 264.897082401 186.495233269 -186.429397480 25.180786089 :1S 009: 1S -36.597798672 Ry 10.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO010: 10.ATOM 264.897455979 186.467880090 186.457216372 25.181309364 :1S 010: 1S -36.597785283 Ry ------- Sr3Ir2O7-000AFM.scfm -------- :CINT Core integral, Spin Up atom 1 45.99998639 :CINT Core integral, Spin Up atom 2 45.99998639 :CINT Core integral, Spin Up atom 3 27.99981617 :CINT Core integral, Spin Up atom 4 27.99981601 :CINT Core integral, Spin Up atom 5 27.99981601 :CINT Core integral, Spin Up atom 6 1.99999997 :CINT Core integral, Spin Up atom 7 1.99999997 :CINT Core integral, Spin Up atom 8 1.99999997 :CINT Core integral, Spin Up atom 9 1.99999997 :CINT Core integral, Spin Up atom 10 1.99999997 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7692.319119 0.000000 5496469.498424 5504161.817543 :RTO002: 2 7692.313045 0.000000 5496469.498421 5504161.811466 :RTO003: 3 163.736806 0.000000 72195.842126 72359.578931 :RTO004: 4 163.941517 0.000000 72195.838525 72359.780041 :RTO005: 5 163.941450 0.000000 72195.838160 72359.779610 :RTO006: 6 14.952208 0.000000 304.078902 319.031110 :RTO007: 7 15.123447 0.000000 304.083509 319.206956 :RTO008: 8 15.123349 0.000000 304.083482 319.206832 :RTO009: 9 14.997173 0.000000 304.067160 319.064333 :RTO010: 10 14.997301 0.000000 304.067168 319.064469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 75.4041350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2308295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 73.2308110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5108279 :NTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215852 :NTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215390 :NTO006: TOTAL CHARGE IN SPHERE 6 = 7.4401705 :NTO007: TOTAL CHARGE IN SPHERE 7 = 7.3865550 :NTO008: TOTAL CHARGE IN SPHERE 8 = 7.3865070 :NTO009: TOTAL CHARGE IN SPHERE 9 = 7.4795136 :NTO010: TOTAL CHARGE IN SPHERE 10 = 7.4795393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1295.99186 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 75.4022658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2298233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 73.2298097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107983 :OTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215145 :OTO005: TOTAL CHARGE IN SPHERE 5 = 35.5215212 :OTO006: TOTAL CHARGE IN SPHERE 6 = 7.4409383 :OTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869588 :OTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869720 :OTO009: TOTAL CHARGE IN SPHERE 9 = 7.4802737 :OTO010: TOTAL CHARGE IN SPHERE 10 = 7.4802751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008863 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000796 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000710 :DTO005: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 5 = 0.0000209 :DTO006: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 6 = 0.0008928 :DTO007: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 7 = 0.0004935 :DTO008: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 8 = 0.0005705 :DTO009: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 9 = 0.0008661 :DTO010: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 10 = 0.0008359 :DIS : CHARGE DISTANCE ( 0.0008928 for atom 6 spin 1) 0.0006013 :BIG check (qbig,qrms,qtot) 0.298D-03 0.487D-03 0.601D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.35319 DISTAN 1.141E-02 % :CHARG: CLM CHARGE /ATOM 82.13289 DISTAN 7.566E-04 % Step History 1 1.4601E-01 1.2089E+00 3.9858E-01 1.0000E+00 2 1.2814E-01 8.4934E-01 3.4815E-01 1.0000E+00 3 1.2892E-01 1.2145E+00 4.0326E-01 1.0000E+00 4 1.1675E-01 1.0627E+00 1.7833E-01 1.0000E+00 5 1.0765E-01 1.0117E+00 2.0145E-01 1.0000E+00 6 1.0244E-01 1.0262E+00 1.6436E-01 1.0000E+00 7 9.8827E-02 9.4962E-01 2.2516E-01 1.0000E+00 8 9.9525E-02 9.4962E-01 2.8097E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 12 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.254016E+00 0.000000E+00 4.574943E-01 6.272151E+00 8.411378E+00 0.000000E+00 2 9.688136E-02 0.000000E+00 4.698343E-01 9.089792E-01 8.517057E-01 0.000000E+00 3 4.858134E-03 2.289474E-02 3.782972E-01 5.420579E-01 6.558654E-01 0.000000E+00 4 4.858134E-03 -2.289474E-02 3.731230E-01 2.248827E-01 3.942727E-01 0.000000E+00 5 6.505228E-03 0.000000E+00 2.189672E-01 2.641935E-02 9.684189E-04 0.000000E+00 6 1.405702E-04 0.000000E+00 2.853903E-01 1.062550E-03 2.757158E-02 0.000000E+00 7 1.704052E-03 2.356900E-04 1.213333E-01 1.421452E-02 1.586568E-02 0.000000E+00 8 1.704052E-03 -2.356900E-04 6.622791E-02 1.023290E-02 1.303969E-02 0.000000E+00 :INFO : / 0.174D+01 0.278D+01 :INFO : Ratio Explained 2.134E-05 Expected diagonalization 2.8994E-03 2.5000E-04 :INFO : Singular value 8.423E+00 Weight 1.000E+00 Projections 1.134E-02 -1.227E-03 :INFO : Singular value 8.938E-01 Weight 1.000E+00 Projections -1.175E-02 -1.403E-04 :INFO : Singular value 6.437E-01 Weight 1.000E+00 Projections 1.789E-02 -6.958E-03 :INFO : Singular value 3.861E-01 Weight 1.000E+00 Projections -2.009E-02 -7.143E-03 :INFO : Singular value 2.863E-02 Weight 9.999E-01 Projections 6.258E-03 2.555E-02 :INFO : Singular value 1.565E-02 Weight 9.997E-01 Projections -3.235E-03 -4.531E-03 :INFO : Singular value 1.277E-02 Weight 9.996E-01 Projections 6.251E-04 1.464E-02 :INFO : Singular value 9.557E-04 Weight 9.360E-01 Projections 4.595E-03 8.556E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 83.24 2.403E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 90.67 3.176E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.47 :INFO : Bounds 0.102D+00 0.200D+00 0.475D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 7.89 RED 0.952 PRED 0.281 NEXT 0.316 COND 2.66E-01 :INFOA : Angle MSEC to MSR1 Full 60.24 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.190E-03 |PRATT|= 6.620E-03 ANGLE= 105.7 DEGREES :DIRQ : |MSR1|= 9.712E-04 |PRATT|= 6.214E-03 ANGLE= 116.5 DEGREES :DIR : |MSR1|= 1.536E-03 |PRATT|= 9.079E-03 ANGLE= 110.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.102 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 75.4021533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2297877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 73.2297680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5107241 :CTO004: TOTAL CHARGE IN SPHERE 4 = 35.5215450 :CTO005: TOTAL CHARGE IN SPHERE 5 = 35.5214503 :CTO006: TOTAL CHARGE IN SPHERE 6 = 7.4409740 :CTO007: TOTAL CHARGE IN SPHERE 7 = 7.3869696 :CTO008: TOTAL CHARGE IN SPHERE 8 = 7.3869954 :CTO009: TOTAL CHARGE IN SPHERE 9 = 7.4803086 :CTO010: TOTAL CHARGE IN SPHERE 10 = 7.4803151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1296.00000 1296.00000 :ENE : ********** TOTAL ENERGY IN Ry = -366293.33825275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 104.348 0.000 0.000 -104.348 partial forces :FOR002: 2.ATOM 104.323 0.000 0.000 104.323 partial forces :FOR003: 3.ATOM 0.007 0.000 0.000 -0.007 partial forces :FOR004: 4.ATOM 6.181 0.000 0.000 6.181 partial forces :FOR005: 5.ATOM 6.172 0.000 0.000 -6.172 partial forces :FOR006: 6.ATOM 0.006 0.000 0.000 -0.006 partial forces :FOR007: 7.ATOM 89.510 0.000 0.000 89.510 partial forces :FOR008: 8.ATOM 89.486 0.000 0.000 -89.486 partial forces :FOR009: 9.ATOM 80.061 -55.995 55.968 -11.911 partial forces :FOR010: 10.ATOM 80.084 -56.015 -55.983 -11.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 -104.348 partial forces :FCA002: 2.ATOM 0.000 0.000 104.323 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.007 partial forces :FCA004: 4.ATOM 0.000 0.000 6.181 partial forces :FCA005: 5.ATOM 0.000 0.000 -6.172 partial forces :FCA006: 6.ATOM 0.000 0.000 -0.006 partial forces :FCA007: 7.ATOM 0.000 0.000 89.510 partial forces :FCA008: 8.ATOM 0.000 0.000 -89.486 partial forces :FCA009: 9.ATOM -55.995 55.968 -11.911 partial forces :FCA010: 10.ATOM -56.015 -55.983 -11.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 -104.347895695 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 104.323041394 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -0.007079721 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 6.180747879 partial forces :FGL005: 5.ATOM 0.000000000 0.000000000 -6.171584533 partial forces :FGL006: 6.ATOM 0.000000000 0.000000000 -0.006298448 partial forces :FGL007: 7.ATOM 0.000000000 0.000000000 89.509679745 partial forces :FGL008: 8.ATOM 0.000000000 0.000000000 -89.486302547 partial forces :FGL009: 9.ATOM -55.994610136 55.968123352 -11.910545879 partial forces :FGL010: 10.ATOM -56.015303521 -55.983466914 -11.901526859 partial forces