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 = 0.002826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0001 0.0016 0.0011 0.0000 0.0005 0.0011 0.0000 0.0004 0.0002 0.0002 0.0003 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: 0.0000 10.0000 0.0015 -3.4658 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 0.0558 0.0001 0.1625 0.0011 0.2239 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = -0.004456 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 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 = 0.003435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.0003 0.0005 0.0026 0.0000 0.0001 0.0004 0.0000 0.0005 0.0005 0.0005 0.0010 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: 0.0003 -0.6249 0.0000 10.0000 0.0026 -3.1582 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 0.0005 0.1255 0.0000 10.0000 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.007181 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 0.013920 :SUM : SUM OF EIGENVALUES = -0.026832576 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 = 2.432092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0634 1.2165 1.1442 0.0064 0.4001 0.8164 0.0000 0.3179 0.2159 0.2190 0.3914 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: 0.0163 -0.6456 1.1587 -3.4634 0.0071 -0.6548 0.0014 -0.7538 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: 0.0471 0.0681 0.0578 0.1730 1.1371 0.2707 0.0050 0.1786 :VZZ001: EFG INSIDE SPHERE 1 = -1.389592 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 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 = 2.597771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2652 0.4004 1.9299 0.0018 0.1327 0.2677 0.0000 0.3870 0.3851 0.3864 0.7715 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: 0.2485 -0.6188 0.0019 -0.7491 1.9179 -3.1581 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: 0.0166 0.1056 0.3985 0.1257 0.0121 0.2417 0.0017 0.3014 :VZZ002: EFG INSIDE SPHERE 2 = 0.411925 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 11.230194 :SUM : SUM OF EIGENVALUES = -19.751841351 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 = 3.901864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1002 1.8665 1.9221 0.0106 0.6141 1.2523 0.0000 0.4583 0.4000 0.3872 0.6766 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: 0.0196 -0.6324 1.7703 -3.4601 0.0128 -0.6492 0.0020 -0.7472 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: 0.0806 0.0475 0.0961 0.1472 1.9093 0.2825 0.0086 0.1822 :VZZ001: EFG INSIDE SPHERE 1 = 1.061327 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 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 = 3.963950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.4091 0.6059 2.9447 0.0034 0.2069 0.3990 0.0000 0.5895 0.5884 0.5889 1.1778 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: 0.3856 -0.6098 0.0029 -0.7472 2.9269 -3.1581 0.0001 -2.8538 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: 0.0235 0.1082 0.6030 0.1121 0.0178 0.2379 0.0034 0.3079 :VZZ002: EFG INSIDE SPHERE 2 = -1.230235 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 17.571833 :SUM : SUM OF EIGENVALUES = -30.022181890 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 = 3.717835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1026 1.8090 1.7939 0.0095 0.5986 1.2104 0.0000 0.3905 0.3685 0.3510 0.6839 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: 0.0147 -0.6259 1.7097 -3.4575 0.0141 -0.6361 0.0017 -0.7627 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: 0.0880 0.0436 0.0993 0.1446 1.7799 0.2821 0.0078 0.1613 :VZZ001: EFG INSIDE SPHERE 1 = 0.323268 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 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 = 3.845476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3998 0.5998 2.8416 0.0035 0.2053 0.3945 0.0000 0.5683 0.5684 0.5684 1.1365 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: 0.3768 -0.6025 0.0028 -0.7439 2.8242 -3.1581 0.0001 -2.7771 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: 0.0231 0.1204 0.5970 0.1081 0.0174 0.2347 0.0034 0.3042 :VZZ002: EFG INSIDE SPHERE 2 = -1.506342 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.975475 :SUM : SUM OF EIGENVALUES = -28.985801834 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 = 3.088569 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0884 1.5019 1.4887 0.0068 0.4984 1.0034 0.0000 0.2633 0.3331 0.2467 0.6455 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: 0.0046 -0.6260 1.4014 -3.4523 0.0147 -0.6109 0.0012 -0.8190 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 0.0182 0.1005 0.1685 1.4739 0.2908 0.0057 0.1314 :VZZ001: EFG INSIDE SPHERE 1 = 0.207212 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26730 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 = 3.184079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3324 0.5211 2.3266 0.0034 0.1850 0.3362 0.0000 0.4640 0.4666 0.4650 0.9310 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: 0.3167 -0.5877 0.0021 -0.7494 2.3107 -3.1581 0.0001 -2.6870 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: 0.0156 0.1437 0.5190 0.1065 0.0159 0.2464 0.0034 0.3028 :VZZ002: EFG INSIDE SPHERE 2 = -3.381083 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 14.208577 :SUM : SUM OF EIGENVALUES = -23.619308170 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 FeSe.dmat_1 DMAT summation of file 2 FeSe.dmat_2 DMAT summation of file 3 FeSe.dmat_3 DMAT summation of file 4 FeSe.dmat_4 DMAT summation of file 5 FeSe.dmat_5 Summing 5 SCFdm Files: FeSe.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening FeSe.scfdm_1