SUMPARA running from 5 input files Summing 5 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.009161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0002 0.0052 0.0037 0.0000 0.0017 0.0035 0.0000 0.0013 0.0004 0.0007 0.0012 0.0000 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: 0.0001 -0.5268 0.0050 -3.4808 0.0000 10.0000 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 :EPH001: 0.0001 0.0879 0.0002 0.2002 0.0036 0.2091 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = -0.015006 UP TO R = 2.42000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.29766 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.010459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.0009 0.0012 0.0083 0.0000 0.0003 0.0009 0.0000 0.0017 0.0017 0.0017 0.0033 0.0000 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: 0.0009 -0.4776 0.0000 10.0000 0.0083 -2.2405 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 :EPH002: 0.0000 10.0000 0.0012 0.1443 0.0000 10.0000 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.021100 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.85327 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.006812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.0017 0.0050 0.0000 0.0000 0.0017 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0017 -3.4583 0.0050 -1.4312 0.0000 10.0000 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 :EPH003: 0.0001 0.0936 0.0001 0.1751 0.0000 10.0000 0.0000 10.0000 :VZZ003: EFG INSIDE SPHERE 3 = -0.001272 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 0.058172 :SUM : SUM OF EIGENVALUES = -0.097003598 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.287058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0610 1.1380 1.0823 0.0046 0.3734 0.7646 0.0000 0.2851 0.2063 0.2045 0.3864 0.0000 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: 0.0207 -0.5057 1.0827 -3.4765 0.0079 -0.5075 0.0012 -0.6595 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: 0.0403 0.0877 0.0553 0.1830 1.0744 0.2541 0.0034 0.1898 :VZZ001: EFG INSIDE SPHERE 1 = -0.942380 UP TO R = 2.42000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.29766 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.277415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2077 0.2725 1.7954 0.0015 0.0861 0.1864 0.0000 0.3603 0.3587 0.3595 0.7168 0.0000 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: 0.1973 -0.4668 0.0010 -0.7258 1.7855 -2.2405 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 :EPH002: 0.0103 0.1122 0.2715 0.1374 0.0099 0.2574 0.0014 0.2863 :VZZ002: EFG INSIDE SPHERE 2 = 1.314012 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.85327 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.475954 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.3807 1.0877 0.0060 0.0013 0.3658 0.7219 0.0000 0.0021 0.0008 0.0010 0.0021 0.0000 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: 0.3612 -3.4689 1.0706 -1.4307 0.0003 -0.5023 0.0001 -0.5415 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: 0.0195 0.1017 0.0171 0.1907 0.0056 0.1888 0.0012 0.1924 :VZZ003: EFG INSIDE SPHERE 3 = -0.262533 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 13.345167 :SUM : SUM OF EIGENVALUES = -20.659270561 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.819815 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1013 1.8135 1.8952 0.0080 0.5962 1.2173 0.0000 0.4358 0.3995 0.3683 0.6915 0.0000 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: 0.0272 -0.4857 1.7229 -3.4718 0.0147 -0.4993 0.0018 -0.6677 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: 0.0741 0.0620 0.0906 0.1530 1.8805 0.2647 0.0063 0.1900 :VZZ001: EFG INSIDE SPHERE 1 = 0.968713 UP TO R = 2.42000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.29766 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.623508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3364 0.4310 2.8523 0.0031 0.1447 0.2863 0.0000 0.5714 0.5706 0.5707 1.1396 0.0000 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: 0.3211 -0.4554 0.0016 -0.6949 2.8369 -2.2405 0.0001 -2.5208 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: 0.0153 0.0873 0.4294 0.1255 0.0154 0.2560 0.0030 0.2905 :VZZ002: EFG INSIDE SPHERE 2 = -0.138731 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.85327 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.345221 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.6051 1.7277 0.0100 0.0021 0.5795 1.1483 0.0000 0.0027 0.0025 0.0015 0.0033 0.0000 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: 0.5717 -3.4809 1.7016 -1.4303 0.0007 -0.4848 0.0002 -0.5127 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: 0.0334 0.0874 0.0261 0.1601 0.0092 0.1841 0.0019 0.1808 :VZZ003: EFG INSIDE SPHERE 3 = -0.301678 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 21.624273 :SUM : SUM OF EIGENVALUES = -32.713824311 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.653554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1054 1.7634 1.7753 0.0074 0.5830 1.1804 0.0000 0.3855 0.3752 0.3299 0.6847 0.0000 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: 0.0216 -0.4774 1.6712 -3.4683 0.0160 -0.4875 0.0016 -0.6900 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: 0.0838 0.0599 0.0923 0.1464 1.7594 0.2645 0.0058 0.1734 :VZZ001: EFG INSIDE SPHERE 1 = 0.124663 UP TO R = 2.42000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.29766 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.531423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3329 0.4309 2.7638 0.0031 0.1462 0.2847 0.0000 0.5532 0.5534 0.5530 1.1043 0.0000 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: 0.3164 -0.4468 0.0017 -0.6802 2.7486 -2.2405 0.0001 -2.4623 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: 0.0165 0.1005 0.4292 0.1232 0.0152 0.2499 0.0030 0.2867 :VZZ002: EFG INSIDE SPHERE 2 = -0.653364 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.85327 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.274863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5848 1.6768 0.0111 0.0018 0.5608 1.1160 0.0000 0.0025 0.0036 0.0012 0.0038 0.0000 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: 0.5531 -3.4847 1.6482 -1.4305 0.0010 -0.4673 0.0002 -0.4941 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: 0.0316 0.1053 0.0286 0.1492 0.0101 0.1747 0.0016 0.1755 :VZZ003: EFG INSIDE SPHERE 3 = -0.183711 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.968462 :SUM : SUM OF EIGENVALUES = -31.706473090 SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.438438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1056 1.6816 1.6426 0.0064 0.5584 1.1233 0.0000 0.3004 0.3709 0.2636 0.7077 0.0000 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: 0.0089 -0.4713 1.5748 -3.4598 0.0193 -0.4611 0.0013 -0.7643 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: 0.0967 0.0287 0.1068 0.1652 1.6233 0.2701 0.0051 0.1489 :VZZ001: EFG INSIDE SPHERE 1 = -0.151440 UP TO R = 2.42000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.29766 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 3.362120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3226 0.4361 2.5995 0.0033 0.1568 0.2794 0.0000 0.5187 0.5216 0.5196 1.0395 0.0000 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: 0.3106 -0.4273 0.0014 -0.7152 2.5830 -2.2405 0.0001 -2.4011 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: 0.0120 0.1258 0.4348 0.1234 0.0165 0.2513 0.0033 0.2820 :VZZ002: EFG INSIDE SPHERE 2 = -3.004163 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.85327 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.145902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5439 1.5870 0.0134 0.0013 0.5267 1.0603 0.0000 0.0023 0.0055 0.0006 0.0050 0.0000 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: 0.5186 -3.4920 1.5475 -1.4314 0.0016 -0.4371 0.0003 -0.4615 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: 0.0253 0.1490 0.0395 0.1534 0.0118 0.1657 0.0010 0.1772 :VZZ003: EFG INSIDE SPHERE 3 = 0.119769 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.003926 :SUM : SUM OF EIGENVALUES = -29.713798409 CLMVAL summation of file 1 CLMVAL summation of file 2 CLMVAL summation of file 3 CLMVAL summation of file 4 CLMVAL summation of file 5 ATOM NUMBER= 1 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L -3 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -5 M= 2 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 2 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 3 M= 0 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 3 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 3 M= 0 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 DMAT summation of file 1 NaFeAs.dmat_1 DMAT summation of file 2 NaFeAs.dmat_2 DMAT summation of file 3 NaFeAs.dmat_3 DMAT summation of file 4 NaFeAs.dmat_4 DMAT summation of file 5 NaFeAs.dmat_5 Summing 5 SCFdm Files: NaFeAs.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening NaFeAs.scfdm_1