:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :WARN : RESULT OF INTEGRATION: 599.99663; SHOULD BE: 600.00000 :GAP : -99999. Ry = -9999. eV ( metallic ) Bandranges (emin - emax) and occupancy: :BAN00598: 598 0.533208 0.567467 0.89517880 :BAN00599: 599 0.533424 0.567467 0.89112728 :BAN00600: 600 0.533424 0.567467 0.89112715 :BAN00601: 601 0.546931 0.589824 0.10296632 :BAN00602: 602 0.546931 0.589824 0.10296630 :BAN00603: 603 0.546932 0.590483 0.10157086 :BAN00604: 604 0.546932 0.590483 0.10157082 :BAN00605: 605 0.548018 0.591012 0.09059516 :BAN00606: 606 0.548018 0.591012 0.09059512 :BAN00607: 607 0.548019 0.591107 0.08991067 :BAN00608: 608 0.548019 0.591107 0.08991064 :BAN00609: 609 0.664047 0.743409 0.00000000 :BAN00610: 610 0.664047 0.743409 0.00000000 :BAN00611: 611 0.664067 0.743409 0.00000000 :BAN00612: 612 0.664067 0.743409 0.00000000 :BAN00613: 613 0.664781 0.748418 0.00000000 Energy to separate low and high energystates: -0.09393 :NOE : NUMBER OF ELECTRONS = 600.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5588104625 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 POSITION = 0.75000 0.00000 0.12500 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 = 27.233957 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1675 5.9738 5.044814.0399 1.9924 1.9924 1.9887 0.6450 1.2402 0.6867 1.2362 1.2362 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: 2.0188 -6.2103 5.8319 -3.1145 0.0980 -0.7645 13.9984 -3.6778 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: 0.1487 0.1056 0.1420 0.2189 4.9468 0.3118 0.0412 0.3127 QXX QXY QYY QZZ UP TO R :VZZ001: -3.23441 -0.00090 -3.23233 6.46679 2.000 :POS002: ATOM -2 POSITION = 0.25000 0.50000 0.62500 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 = 27.233714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1675 5.9738 5.044614.0399 1.9924 1.9924 1.9887 0.6450 1.2402 0.6865 1.2362 1.2362 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: 2.0188 -6.2103 5.8319 -3.1145 0.0980 -0.7644 13.9984 -3.6778 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: 0.1487 0.1056 0.1420 0.2189 4.9465 0.3118 0.0412 0.3127 QXX QXY QYY QZZ UP TO R :VZZ002: -3.23235 0.00089 -3.23442 6.46681 2.000 :POS003: ATOM -3 POSITION = 0.75000 0.00000 0.94993 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 = 7.537741 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9517 5.4075 0.1612 0.0143 1.7988 1.7988 1.8100 0.0447 0.0360 0.0177 0.0313 0.0313 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: 1.9172 -1.9342 5.2444 -0.6206 0.0055 -0.7747 0.0013 -0.8035 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: 0.0343 0.2655 0.1635 0.2719 0.1555 0.3179 0.0131 0.3302 QXX QXY QYY QZZ UP TO R :VZZ003: 3.18266 3.11713 3.18273 -6.36539 2.310 :POS004: ATOM -4 POSITION = 0.25000 0.50000 0.44993 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 = 7.537739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9517 5.4075 0.1612 0.0143 1.7988 1.7988 1.8100 0.0447 0.0360 0.0177 0.0313 0.0313 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: 1.9172 -1.9342 5.2444 -0.6206 0.0055 -0.7747 0.0013 -0.8035 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 0.2655 0.1635 0.2719 0.1555 0.3179 0.0131 0.3302 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18266 3.11702 3.18278 -6.36545 2.310 :POS005: ATOM -5 POSITION = 0.75000 0.50000 0.19993 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 = 7.537740 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9517 5.4075 0.1612 0.0143 1.7988 1.7988 1.8100 0.0447 0.0360 0.0177 0.0313 0.0313 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: 1.9172 -1.9342 5.2444 -0.6206 0.0055 -0.7747 0.0013 -0.8035 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 0.2655 0.1635 0.2719 0.1555 0.3179 0.0131 0.3302 QXX QXY QYY QZZ UP TO R :VZZ005: 3.18280 -3.11701 3.18270 -6.36546 2.310 :POS006: ATOM -6 POSITION = 0.25000 0.00000 0.69993 MULTIPLICITY = 4 ZZ= 38.000 Sr6 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 = 7.537740 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9517 5.4075 0.1612 0.0143 1.7988 1.7988 1.8100 0.0447 0.0360 0.0177 0.0313 0.0313 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: 1.9172 -1.9342 5.2444 -0.6206 0.0055 -0.7747 0.0013 -0.8035 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: 0.0343 0.2655 0.1635 0.2719 0.1555 0.3179 0.0131 0.3302 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18274 -3.11716 3.18260 -6.36536 2.310 :POS007: ATOM -7 POSITION = 0.75000 0.00000 0.04518 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 = 5.569186 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6975 3.8534 0.0144 0.0040 1.3291 1.3292 1.1953 0.0057 0.0001 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: 1.6656 -0.7108 0.0235 -0.7694 0.0024 -1.3450 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: 0.0319 0.2014 3.8292 0.3365 0.0121 0.2945 0.0024 0.2960 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80684 0.06109 -3.80763 7.61445 1.770 :POS008: ATOM -8 POSITION = 0.25000 0.50000 0.54518 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 = 5.569165 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6975 3.8534 0.0144 0.0040 1.3291 1.3291 1.1953 0.0057 0.0001 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: 1.6656 -0.7108 0.0235 -0.7694 0.0024 -1.3450 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: 0.0319 0.2014 3.8291 0.3365 0.0121 0.2945 0.0024 0.2959 QXX QXY QYY QZZ UP TO R :VZZ008: -3.80636 0.06114 -3.80753 7.61390 1.770 :POS009: ATOM -9 POSITION = 0.75000 0.50000 0.29518 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 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 5.569166 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6975 3.8534 0.0144 0.0040 1.3290 1.3291 1.1953 0.0057 0.0001 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 :EPL009: 1.6656 -0.7108 0.0235 -0.7694 0.0024 -1.3450 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: 0.0319 0.2014 3.8290 0.3365 0.0121 0.2945 0.0024 0.2959 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80735 -0.06110 -3.80654 7.61389 1.770 :POS010: ATOM -10 POSITION = 0.25000 0.00000 0.79518 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 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 5.569185 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6975 3.8534 0.0144 0.0040 1.3292 1.3291 1.1953 0.0057 0.0001 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 :EPL010: 1.6656 -0.7108 0.0235 -0.7694 0.0024 -1.3450 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: 0.0319 0.2014 3.8292 0.3365 0.0121 0.2945 0.0024 0.2960 QXX QXY QYY QZZ UP TO R :VZZ010: -3.80782 -0.06110 -3.80666 7.61445 1.770 :POS011: ATOM -11 POSITION = 0.06021 0.31021 0.87500 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 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 5.687278 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6977 3.9363 0.0404 0.0097 1.2877 1.2876 1.3600 0.0041 0.0120 0.0103 0.0079 0.0079 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6587 -0.8187 0.0314 -1.0592 0.0057 -1.8197 0.0016 -2.5350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0392 0.2544 3.9046 0.2453 0.0344 0.3449 0.0080 0.2559 QXX QXY QYY QZZ UP TO R :VZZ011: 2.39197 -8.06676 2.39228 -4.78425 1.770 :POS012: ATOM -12 POSITION = 0.56021 0.81021 0.37500 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 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 5.687289 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6977 3.9363 0.0404 0.0097 1.2877 1.2877 1.3600 0.0041 0.0120 0.0103 0.0079 0.0079 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6587 -0.8187 0.0314 -1.0592 0.0057 -1.8197 0.0016 -2.5350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0392 0.2544 3.9046 0.2453 0.0344 0.3449 0.0080 0.2559 QXX QXY QYY QZZ UP TO R :VZZ012: 2.39251 -8.06675 2.39219 -4.78473 1.770 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 599.996633 :SUM : SUM OF EIGENVALUES = -766.598894107