:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :GAP : -99999. Ry = -9999. eV ( metallic ) Bandranges (emin - emax) and occupancy: :BAN00530: 530 0.569419 0.593598 1.00000000 :BAN00531: 531 0.570666 0.593598 1.00000000 :BAN00532: 532 0.570666 0.593598 1.00000000 :BAN00533: 533 0.571363 0.601244 0.93551815 :BAN00534: 534 0.571363 0.601244 0.93551812 :BAN00535: 535 0.571363 0.601565 0.93111236 :BAN00536: 536 0.571363 0.601565 0.93111233 :BAN00537: 537 0.595115 0.613778 0.07548123 :BAN00538: 538 0.595115 0.613778 0.07548109 :BAN00539: 539 0.595702 0.614613 0.05788853 :BAN00540: 540 0.595702 0.614613 0.05788816 :BAN00541: 541 0.597456 0.632995 0.00000000 :BAN00542: 542 0.597456 0.632995 0.00000000 :BAN00543: 543 0.598154 0.633333 0.00000000 :BAN00544: 544 0.598154 0.633333 0.00000000 :BAN00545: 545 0.681111 0.725582 0.00000000 Energy to separate low and high energystates: -0.04339 :NOE : NUMBER OF ELECTRONS = 536.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5964673982 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 ZZ= 77.000 Ir1 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 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 27.230105 :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 5.9703 5.047514.0394 1.9908 1.9909 1.9886 0.6293 1.2480 0.6984 1.2356 1.2359 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 -6.1796 5.8323 -3.0820 0.0958 -0.7313 13.9984 -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: 0.1465 0.1352 0.1383 0.2451 4.9518 0.3459 0.0409 0.3475 QXX QXY QYY QZZ UP TO R :VZZ001: -4.63575 -0.00986 -4.66086 9.29659 2.000 :POS002: ATOM -2 POSITION = 0.75000 0.25000 0.90264 MULTIPLICITY = 4 ZZ= 77.000 Ir2 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 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 27.230250 :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 5.9703 5.047714.0394 1.9908 1.9909 1.9886 0.6293 1.2480 0.6984 1.2356 1.2359 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 -6.1797 5.8323 -3.0820 0.0958 -0.7313 13.9984 -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: 0.1465 0.1352 0.1383 0.2451 4.9520 0.3459 0.0409 0.3475 QXX QXY QYY QZZ UP TO R :VZZ002: -4.63515 0.00986 -4.66020 9.29536 2.000 :POS003: ATOM -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 38.000 Sr3 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 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 7.509604 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9458 5.3963 0.1499 0.0143 1.7946 1.7946 1.8072 0.0354 0.0292 0.0195 0.0331 0.0331 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: 1.9153 -1.8848 5.2232 -0.5709 0.0052 -0.7880 0.0010 -0.7990 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: 0.0311 0.2731 0.1729 0.2755 0.1453 0.3404 0.0131 0.3538 QXX QXY QYY QZZ UP TO R :VZZ003: 3.60736 0.00000 3.60508 -7.21241 2.300 :POS004: ATOM -4 POSITION = 0.75000 0.25000 0.68760 MULTIPLICITY = 4 ZZ= 38.000 Sr4 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 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.521926 :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 5.3925 0.1627 0.0142 1.7935 1.7935 1.8058 0.0431 0.0332 0.0191 0.0339 0.0340 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: 1.9150 -1.9033 5.2285 -0.5899 0.0057 -0.7483 0.0015 -0.7819 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 0.2953 0.1646 0.3010 0.1572 0.3487 0.0133 0.3608 QXX QXY QYY QZZ UP TO R :VZZ004: 3.65159 3.48554 3.65122 -7.30279 2.300 :POS005: ATOM -5 POSITION = 0.75000 0.25000 0.31240 MULTIPLICITY = 4 ZZ= 38.000 Sr5 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 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 7.521927 :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 5.3925 0.1627 0.0142 1.7935 1.7935 1.8058 0.0431 0.0332 0.0191 0.0339 0.0340 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: 1.9150 -1.9033 5.2285 -0.5899 0.0057 -0.7483 0.0015 -0.7819 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 0.2953 0.1646 0.3010 0.1572 0.3487 0.0133 0.3608 QXX QXY QYY QZZ UP TO R :VZZ005: 3.65172 -3.48554 3.65119 -7.30287 2.300 :POS006: ATOM -6 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 8.000 O 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 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 5.438970 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6454 3.7658 0.0215 0.0053 1.3198 1.3198 1.1260 0.0061 0.0000 0.0000 0.0072 0.0072 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: 1.6120 -0.7358 0.0126 -1.1134 0.0027 -1.6803 0.0000 10.0000 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: 0.0331 0.3085 3.7532 0.3229 0.0187 0.3618 0.0041 0.2792 QXX QXY QYY QZZ UP TO R :VZZ006: -5.90459 0.00000 -5.90658 11.81118 1.700 :POS007: ATOM -7 POSITION = 0.75000 0.25000 0.19423 MULTIPLICITY = 4 ZZ= 8.000 O 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 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 5.386353 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6544 3.7154 0.0132 0.0024 1.2873 1.2874 1.1406 0.0041 0.0000 0.0000 0.0040 0.0040 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 -0.6958 0.0233 -0.7580 0.0024 -1.4296 0.0000 10.0000 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 0.2115 3.6922 0.3539 0.0115 0.3258 0.0024 0.3248 QXX QXY QYY QZZ UP TO R :VZZ007: -4.24725 -0.06746 -4.25097 8.49822 1.700 :POS008: ATOM -8 POSITION = 0.75000 0.25000 0.80577 MULTIPLICITY = 4 ZZ= 8.000 O 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 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 5.386369 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6544 3.7154 0.0132 0.0024 1.2873 1.2874 1.1406 0.0041 0.0000 0.0000 0.0040 0.0040 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 -0.6959 0.0233 -0.7580 0.0024 -1.4296 0.0000 10.0000 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 0.2115 3.6922 0.3539 0.0115 0.3258 0.0024 0.3248 QXX QXY QYY QZZ UP TO R :VZZ008: -4.24741 0.06746 -4.25120 8.49863 1.700 :POS009: ATOM -9 POSITION = 0.93820 0.06180 0.59675 MULTIPLICITY = 8 ZZ= 8.000 O 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 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 5.474407 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6536 3.7829 0.0297 0.0065 1.2304 1.2305 1.3226 0.0025 0.0081 0.0082 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: 1.6131 -0.7673 0.0255 -0.9550 0.0040 -1.6754 0.0000 10.0000 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: 0.0402 0.3015 3.7576 0.2958 0.0256 0.3793 0.0054 0.2903 QXX QXY QYY QZZ UP TO R :VZZ009: 2.87973 8.37398 2.87809 -5.75779 1.700 :POS010: ATOM -10 POSITION = 0.43820 0.93820 0.59675 MULTIPLICITY = 8 ZZ= 8.000 O 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 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 5.474409 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6536 3.7829 0.0297 0.0065 1.2304 1.2305 1.3226 0.0025 0.0081 0.0082 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: 1.6131 -0.7673 0.0255 -0.9550 0.0040 -1.6754 0.0000 10.0000 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: 0.0402 0.3015 3.7576 0.2958 0.0256 0.3793 0.0054 0.2903 QXX QXY QYY QZZ UP TO R :VZZ010: 2.87999 -8.37398 2.87783 -5.75777 1.700 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 536.000002 :SUM : SUM OF EIGENVALUES = -721.100220263