******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** Running DMFT in single processor mode numkpt= 99 0.10000 0.10000 0.10000 8.00000 0.20000 0.20000 0.10000 8.00000 0.30000 0.30000 0.10000 8.00000 0.40000 0.40000 0.10000 8.00000 0.50000 0.50000 0.10000 4.00000 1.00000 1.00000 0.10000 2.00000 0.20000 0.10000 0.20000 16.00000 0.30000 0.20000 0.20000 16.00000 0.40000 0.30000 0.20000 16.00000 0.50000 0.40000 0.20000 16.00000 1.00000 0.90000 0.20000 8.00000 0.30000 0.10000 0.30000 16.00000 0.40000 0.20000 0.30000 16.00000 0.50000 0.30000 0.30000 16.00000 0.60000 0.40000 0.30000 8.00000 1.00000 0.80000 0.30000 8.00000 1.10000 0.90000 0.30000 8.00000 0.40000 0.10000 0.40000 16.00000 0.50000 0.20000 0.40000 16.00000 0.60000 0.30000 0.40000 16.00000 1.00000 0.70000 0.40000 8.00000 1.10000 0.80000 0.40000 16.00000 0.50000 0.10000 0.50000 8.00000 0.60000 0.20000 0.50000 16.00000 0.70000 0.30000 0.50000 8.00000 1.00000 0.60000 0.50000 8.00000 1.10000 0.70000 0.50000 16.00000 1.20000 0.80000 0.50000 8.00000 0.70000 0.20000 0.60000 16.00000 1.00000 0.50000 0.60000 8.00000 1.10000 0.60000 0.60000 16.00000 1.20000 0.70000 0.60000 16.00000 0.80000 0.20000 0.70000 8.00000 1.00000 0.40000 0.70000 8.00000 1.10000 0.50000 0.70000 16.00000 1.20000 0.60000 0.70000 16.00000 1.30000 0.70000 0.70000 8.00000 1.00000 0.30000 0.80000 8.00000 1.10000 0.40000 0.80000 16.00000 1.20000 0.50000 0.80000 16.00000 1.30000 0.60000 0.80000 16.00000 1.00000 0.20000 0.90000 8.00000 1.10000 0.30000 0.90000 16.00000 1.20000 0.40000 0.90000 16.00000 1.30000 0.50000 0.90000 16.00000 1.40000 0.60000 0.90000 8.00000 1.00000 0.10000 1.00000 4.00000 1.10000 0.20000 1.00000 8.00000 1.20000 0.30000 1.00000 8.00000 1.30000 0.40000 1.00000 8.00000 1.40000 0.50000 1.00000 8.00000 0.30000 0.30000 0.30000 8.00000 0.40000 0.40000 0.30000 8.00000 0.50000 0.50000 0.30000 4.00000 1.00000 1.00000 0.30000 2.00000 0.40000 0.30000 0.40000 16.00000 0.50000 0.40000 0.40000 16.00000 1.00000 0.90000 0.40000 8.00000 0.50000 0.30000 0.50000 8.00000 0.60000 0.40000 0.50000 8.00000 1.00000 0.80000 0.50000 8.00000 1.10000 0.90000 0.50000 8.00000 1.00000 0.70000 0.60000 8.00000 1.10000 0.80000 0.60000 16.00000 1.00000 0.60000 0.70000 8.00000 1.10000 0.70000 0.70000 16.00000 1.20000 0.80000 0.70000 8.00000 1.00000 0.50000 0.80000 8.00000 1.10000 0.60000 0.80000 16.00000 1.20000 0.70000 0.80000 16.00000 1.00000 0.40000 0.90000 8.00000 1.10000 0.50000 0.90000 16.00000 1.20000 0.60000 0.90000 16.00000 1.30000 0.70000 0.90000 8.00000 1.00000 0.30000 1.00000 4.00000 1.10000 0.40000 1.00000 8.00000 1.20000 0.50000 1.00000 8.00000 1.30000 0.60000 1.00000 8.00000 0.50000 0.50000 0.50000 2.00000 1.00000 1.00000 0.50000 2.00000 1.00000 0.90000 0.60000 8.00000 1.00000 0.80000 0.70000 8.00000 1.10000 0.90000 0.70000 8.00000 1.00000 0.70000 0.80000 8.00000 1.10000 0.80000 0.80000 16.00000 1.00000 0.60000 0.90000 8.00000 1.10000 0.70000 0.90000 16.00000 1.20000 0.80000 0.90000 8.00000 1.00000 0.50000 1.00000 4.00000 1.10000 0.60000 1.00000 8.00000 1.20000 0.70000 1.00000 8.00000 1.00000 1.00000 0.70000 2.00000 1.00000 0.90000 0.80000 8.00000 1.00000 0.80000 0.90000 8.00000 1.10000 0.90000 0.90000 8.00000 1.00000 0.70000 1.00000 4.00000 1.10000 0.80000 1.00000 8.00000 1.00000 1.00000 0.90000 2.00000 1.00000 0.90000 1.00000 4.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = La2CuO4 LATTICE = B LATTICE CONSTANTS ARE = 7.1556370 7.1556370 24.8083250 NUMBER OF ATOMS IN UNITCELL = 4 MODE OF CALCULATION IS = RELA IORD= 16 BR1, BR2 0.87807 0.00000 0.00000 0.00000 0.87807 0.87807 0.00000 0.87807 0.00000 0.87807 0.00000 0.87807 0.00000 0.00000 0.25327 0.25327 0.25327 0.00000 Energy window: 0.2826 < E < 1.165 Projected density of states calculation for 1 atoms --------- atom 1 ------------- l= 2 qsplit= 2 Symmetrization over eq. k-points is performed ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 0 0 0 0 0 2 0 0 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 5 Real part of unitary matrix= 0.0000 0.0000 1.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.7071 Imaginary part of unitary matrix= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity Inside ROTDEF Operation 1 transforms atom 1 from first atom 1 Operation 1 transforms atom 2 from first atom 2 Operation 4 transforms atom 3 from first atom 2 Operation 1 transforms atom 4 from first atom 4 Operation 2 transforms atom 5 from first atom 4 Operation 1 transforms atom 6 from first atom 6 Operation 4 transforms atom 7 from first atom 6 Actual position of atom 1 is: 0.000000 0.000000 0.000000 Actual position of atom 2 is: 0.000000 0.000000 0.638660 Actual position of atom 3 is: 0.000000 0.000000 -0.638660 Actual position of atom 4 is: 0.500000 0.000000 0.000000 Actual position of atom 5 is: 0.000000 0.500000 0.000000 Actual position of atom 6 is: 0.000000 0.000000 0.817700 Actual position of atom 7 is: 0.000000 0.000000 -0.817700 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 0.87807 0.00000 0.00000 0.00000 0.87807 0.00000 0.00000 0.00000 0.25327 Found EF.dat and EF is 0.771426423727161 EF finally set to 10.4957902523029 ********** Information about the atomic index arrays ************ iatom= 1 isort= 1 2 2 3 3 4 4 csort= 1 0 0 0 maxucase= 1 icase, iucase, jatom, latom= 1 1 1 1 ***** Arrays for correlated blocks ****** norbitals= 1 maxdim2= 5 iorbital( 1, 1)= 1 cix( 1, 1)= 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 5 5 5 cixdim( 1)= 5 noccur( 1, 1)= 1 noccur( 2, 1)= 1 noccur( 3, 1)= 1 noccur( 4, 1)= 1 noccur( 5, 1)= 1 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 nindo( 1)= 5 CF for iorb1= 1 iorb2= 1 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 0.00000000 -0.70710679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710679 0.00000000 Calculation for atom 1 which has iucase= 1 ATOMIC PARAMETERS FOR Cu ENERGY PARAMETERS ARE 0.30 0.30 0.47 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.752465E+00 0.521520E-01 0.922072E-01 0.369622E+00 1 0.845525E+00 0.370853E+00 -0.633073E-01 -0.362415E+00 2 0.232470E+00 -0.265951E+00 -0.532848E+00 -0.607788E+00 3 0.107535E+01 0.141227E+01 -0.537272E-01 -0.333667E+00 LO COEFFICIENT: l,A,B,C 0 0.84469 6.89318 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.65543 8.75379 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11038 0.00000 0.97936 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97404 0.42495 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 6.029504379024671E-003 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.132592664469989 2 2 1 1 7.443895792817957E-003 2 3 1 1 -6.140863578782597E-002 3 1 1 1 0.132592664469989 3 2 1 1 -6.140863578782597E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.283760484865293 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.773761513793663E-003 Saving potential parameters for atom 1 into 1 ATOM= 2 left out ATOMIC PARAMETERS FOR La ENERGY PARAMETERS ARE -1.64 -0.27 0.38 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.209331E+00 -0.323489E+00 -0.283320E+00 -0.434604E+00 1 -0.250295E+00 0.399290E+00 0.227772E+00 0.366346E+00 2 0.523765E+00 -0.229540E-02 -0.119871E+00 -0.348189E+00 3 0.451517E+00 0.203024E+00 -0.349156E+00 -0.561541E+00 LO COEFFICIENT: l,A,B,C 0 0.97095 0.71739 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.66121 0.00000 0.40310 0.00000 LO COEFFICIENT: l,A,B,C 1 0.95943 1.05430 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80301 0.00000 -1.78382 0.00000 LO COEFFICIENT: l,A,B,C 2 0.85744 3.74654 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.750967607393224 2 2 1 1 0.111239124053969 2 3 1 1 0.219400837849120 3 1 1 1 0.750967607393224 3 2 1 1 0.219400837849120 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.986733816332349 2 2 1 1 7.152177699444896E-002 2 3 1 1 4.340577561635148E-002 3 1 1 1 0.986733816332349 3 2 1 1 4.340577561635148E-002 3 3 1 1 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 1.886429477321300E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 0.261722870747846 ATOM= 3 left out ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.53 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.372087E+00 0.609271E+00 0.292012E+00 0.485509E+00 1 0.489225E+00 -0.384997E+00 -0.292003E+00 -0.503180E+00 2 0.112279E+01 0.102709E+01 -0.701818E-01 -0.383555E+00 3 0.133744E+01 0.217198E+01 -0.440122E-01 -0.339567E+00 LO COEFFICIENT: l,A,B,C 0 0.95939 1.22247 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.43552 0.00000 -1.42236 0.00000 LO COEFFICIENT: l,A,B,C 1 0.92567 1.55088 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.978886780449989 2 2 1 1 5.325111143621700E-002 2 3 1 1 4.715326928695090E-002 3 1 1 1 0.978886780449989 3 2 1 1 4.715326928695090E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.505932768920143 2 2 1 1 5.950714653421118E-002 2 3 1 1 7.553807206134529E-002 3 1 1 1 -0.505932768920143 3 2 1 1 7.553807206134529E-002 3 3 1 1 0.635311760791270 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.416526876364000E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 7.483787219350895E-004 ATOM= 4 left out ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.47 0.30 0.30 0.30 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.371604E+00 0.603791E+00 0.293196E+00 0.488521E+00 1 0.505616E+00 -0.348682E+00 -0.288461E+00 -0.510281E+00 2 0.112865E+01 0.106345E+01 -0.696190E-01 -0.383293E+00 3 0.134146E+01 0.220594E+01 -0.437749E-01 -0.339272E+00 LO COEFFICIENT: l,A,B,C 0 0.95952 1.21613 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.54366 0.00000 -1.52849 0.00000 LO COEFFICIENT: l,A,B,C 1 0.92121 1.61470 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.981889854377742 2 2 1 1 5.362666192816060E-002 2 3 1 1 4.386026375911518E-002 3 1 1 1 0.981889854377742 3 2 1 1 4.386026375911518E-002 3 3 1 1 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.509167236523376 2 2 1 1 5.806113823753169E-002 2 3 1 1 7.275860928377224E-002 3 1 1 1 -0.509167236523376 3 2 1 1 7.275860928377224E-002 3 3 1 1 0.635311760791270 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 2.375734330760287E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 2 2 1 1 7.395223405607228E-004 pr_proc= 99 tot-k= 99 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 99 tot-k= 99 =====>>> CPU TIME SUMMARY TOTAL : 344.6