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 = 0.25000 0.75000 0.00000 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 = 0.009785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0003 0.0053 0.0041 0.0000 0.0018 0.0035 0.0000 0.0014 0.0006 0.0008 0.0014 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 -0.5003 0.0051 -3.4030 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: 0.0002 0.0874 0.0002 0.3248 0.0041 0.2956 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = -0.021523 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 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 = 0.010803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.0010 0.0014 0.0084 0.0000 0.0005 0.0009 0.0000 0.0017 0.0017 0.0017 0.0034 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 -0.4447 0.0000 10.0000 0.0084 -2.2875 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 0.0014 0.2508 0.0001 0.3104 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.003924 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 0.046582 :SUM : SUM OF EIGENVALUES = -0.070279442 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 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 = 2.449455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0760 1.2343 1.1312 0.0063 0.4110 0.8233 0.0000 0.3148 0.1871 0.2265 0.4028 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: 0.0195 -0.4641 1.1703 -3.4030 0.0062 -0.5614 0.0012 -0.7638 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: 0.0565 0.1288 0.0640 0.2685 1.1250 0.3243 0.0051 0.2735 :VZZ001: EFG INSIDE SPHERE 1 = -2.713730 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 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 = 2.492376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2391 0.3181 1.9319 0.0029 0.1116 0.2065 0.0000 0.3874 0.3852 0.3867 0.7725 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: 0.2200 -0.4336 0.0017 -0.4928 1.9211 -2.2875 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: 0.0191 0.1839 0.3164 0.2219 0.0108 0.2999 0.0028 0.3389 :VZZ002: EFG INSIDE SPHERE 2 = -2.107034 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 11.190508 :SUM : SUM OF EIGENVALUES = -15.995324486 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 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 = 3.923539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1159 1.8734 1.9216 0.0104 0.6204 1.2530 0.0000 0.4592 0.3844 0.3986 0.6793 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: 0.0235 -0.4490 1.7655 -3.4003 0.0123 -0.5174 0.0018 -0.7425 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: 0.0923 0.1242 0.1079 0.2363 1.9093 0.3403 0.0086 0.2787 :VZZ001: EFG INSIDE SPHERE 1 = 0.389107 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 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 = 3.757848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3668 0.4749 2.9105 0.0048 0.1672 0.3077 0.0000 0.5829 0.5812 0.5821 1.1643 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: 0.3406 -0.4179 0.0026 -0.4846 2.8957 -2.2875 0.0001 -2.2550 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: 0.0262 0.1788 0.4723 0.1993 0.0149 0.2894 0.0047 0.3494 :VZZ002: EFG INSIDE SPHERE 2 = -3.708390 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 17.388888 :SUM : SUM OF EIGENVALUES = -23.926818470 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 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 = 3.779070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1177 1.8252 1.8243 0.0092 0.6070 1.2183 0.0000 0.3871 0.3838 0.3663 0.6871 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: 0.0183 -0.4413 1.7123 -3.3982 0.0142 -0.4824 0.0017 -0.7512 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: 0.0994 0.1319 0.1130 0.2299 1.8101 0.3418 0.0075 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 1.002439 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 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 = 3.675578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3642 0.4848 2.8210 0.0048 0.1651 0.3197 0.0000 0.5644 0.5640 0.5644 1.1281 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: 0.3363 -0.4057 0.0028 -0.4705 2.8066 -2.2875 0.0001 -1.9797 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: 0.0279 0.1896 0.4820 0.1926 0.0144 0.2805 0.0047 0.3491 :VZZ002: EFG INSIDE SPHERE 2 = -1.438989 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.978151 :SUM : SUM OF EIGENVALUES = -23.165415702 SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 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 = 3.211409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0981 1.5169 1.5874 0.0061 0.5017 1.0152 0.0000 0.2516 0.3680 0.2654 0.7025 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: 0.0063 -0.4534 1.4001 -3.3936 0.0163 -0.4241 0.0014 -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 :EPH001: 0.0919 0.1187 0.1168 0.2493 1.5712 0.3530 0.0048 0.2252 :VZZ001: EFG INSIDE SPHERE 1 = 1.637028 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.27920 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 = 3.046181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3063 0.4294 2.3048 0.0049 0.1485 0.2809 0.0000 0.4598 0.4624 0.4606 0.9220 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: 0.2877 -0.3796 0.0020 -0.4596 2.2916 -2.2875 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: 0.0186 0.2021 0.4274 0.1833 0.0132 0.2994 0.0049 0.3526 :VZZ002: EFG INSIDE SPHERE 2 = -2.811487 UP TO R = 2.29000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 14.395870 :SUM : SUM OF EIGENVALUES = -18.717776093 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 DMAT summation of file 1 FeTe.dmat_1 DMAT summation of file 2 FeTe.dmat_2 DMAT summation of file 3 FeTe.dmat_3 DMAT summation of file 4 FeTe.dmat_4 DMAT summation of file 5 FeTe.dmat_5 Summing 5 SCFdm Files: FeTe.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening FeTe.scfdm_1