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 = 0.009461 :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 0.0039 0.0000 0.0017 0.0036 0.0000 0.0014 0.0005 0.0008 0.0013 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 -0.4980 0.0051 -3.4366 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 0.2528 0.0039 0.2470 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = -0.017032 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 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 = 0.010572 :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 0.0084 0.0000 0.0003 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 -0.4452 0.0000 10.0000 0.0084 -2.1989 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 0.1870 0.0000 10.0000 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.022815 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 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 = 0.002086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.0018 0.0003 0.0000 0.0000 0.0001 0.0001 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 -2.9290 0.0000 10.0000 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 0.0677 0.0002 0.1999 0.0000 10.0000 0.0000 10.0000 :VZZ003: EFG INSIDE SPHERE 3 = -0.000075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 0.049002 :SUM : SUM OF EIGENVALUES = -0.080278695 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 = 2.458999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0697 1.2326 1.1497 0.0057 0.4071 0.8255 0.0000 0.3102 0.1883 0.2223 0.4289 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: 0.0232 -0.4724 1.1704 -3.4339 0.0080 -0.4901 0.0012 -0.6632 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: 0.0464 0.1090 0.0622 0.2292 1.1417 0.2876 0.0044 0.2401 :VZZ001: EFG INSIDE SPHERE 1 = -2.610666 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 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 = 2.461069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2237 0.2950 1.9402 0.0017 0.0975 0.1975 0.0000 0.3896 0.3874 0.3884 0.7748 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: 0.2106 -0.4347 0.0012 -0.6350 1.9287 -2.1989 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: 0.0130 0.1437 0.2938 0.1816 0.0115 0.2839 0.0017 0.3162 :VZZ002: EFG INSIDE SPHERE 2 = 0.429394 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 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 = 0.494136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4227 0.0562 0.0114 0.0032 0.0277 0.0285 0.0000 0.0044 0.0017 0.0017 0.0036 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: 0.3946 -2.9468 0.0050 -0.4433 0.0010 -0.5046 0.0003 -0.5875 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: 0.0280 0.1278 0.0512 0.2157 0.0104 0.2279 0.0029 0.2383 :VZZ003: EFG INSIDE SPHERE 3 = -0.034322 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.034321 :SUM : SUM OF EIGENVALUES = -18.182722367 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 = 3.908449 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1076 1.8672 1.9223 0.0094 0.6157 1.2515 0.0000 0.4491 0.3907 0.3817 0.7008 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: 0.0285 -0.4514 1.7664 -3.4298 0.0150 -0.4738 0.0017 -0.6566 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: 0.0792 0.0903 0.1008 0.1950 1.9073 0.3011 0.0076 0.2416 :VZZ001: EFG INSIDE SPHERE 1 = 0.430879 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 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 = 3.711999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3435 0.4410 2.9235 0.0032 0.1522 0.2887 0.0000 0.5858 0.5847 0.5847 1.1683 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: 0.3258 -0.4210 0.0019 -0.6171 2.9070 -2.1989 0.0001 -2.6551 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: 0.0178 0.1310 0.4390 0.1652 0.0165 0.2806 0.0032 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -1.087959 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 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 = 0.746447 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.6420 0.0803 0.0187 0.0044 0.0393 0.0410 0.0000 0.0057 0.0048 0.0025 0.0058 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: 0.5898 -2.9678 0.0103 -0.4305 0.0017 -0.4789 0.0006 -0.5416 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: 0.0522 0.1130 0.0700 0.1914 0.0170 0.2220 0.0039 0.2217 :VZZ003: EFG INSIDE SPHERE 3 = -0.049498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.591662 :SUM : SUM OF EIGENVALUES = -27.265390840 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 = 3.745459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1104 1.8186 1.8059 0.0084 0.6027 1.2159 0.0000 0.3815 0.3938 0.3465 0.6840 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: 0.0222 -0.4404 1.7138 -3.4265 0.0170 -0.4528 0.0016 -0.6754 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: 0.0882 0.0923 0.1048 0.1876 1.7888 0.3018 0.0067 0.2212 :VZZ001: EFG INSIDE SPHERE 1 = 1.173766 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 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 = 3.626310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3428 0.4460 2.8335 0.0033 0.1535 0.2925 0.0000 0.5671 0.5675 0.5668 1.1322 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: 0.3222 -0.4092 0.0021 -0.5862 2.8176 -2.1989 0.0001 -2.5091 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: 0.0206 0.1490 0.4438 0.1606 0.0159 0.2732 0.0032 0.3207 :VZZ002: EFG INSIDE SPHERE 2 = -1.157866 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 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 = 0.735952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.6210 0.0898 0.0201 0.0040 0.0378 0.0520 0.0000 0.0053 0.0065 0.0020 0.0063 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: 0.5701 -2.9748 0.0093 -0.4215 0.0023 -0.4467 0.0006 -0.5208 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0510 0.1374 0.0805 0.1805 0.0178 0.2098 0.0034 0.2144 :VZZ003: EFG INSIDE SPHERE 3 = -0.037354 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 18.098484 :SUM : SUM OF EIGENVALUES = -26.421249986 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 = 3.123634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0935 1.5097 1.5123 0.0058 0.4993 1.0104 0.0000 0.2496 0.3595 0.2482 0.6549 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: 0.0077 -0.4310 1.4026 -3.4191 0.0192 -0.4126 0.0012 -0.7305 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: 0.0858 0.0674 0.1071 0.2058 1.4931 0.3112 0.0046 0.1906 :VZZ001: EFG INSIDE SPHERE 1 = 1.651075 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 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 = 3.002993 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2910 0.3923 2.3159 0.0033 0.1429 0.2494 0.0000 0.4617 0.4651 0.4628 0.9262 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: 0.2769 -0.3837 0.0016 -0.5852 2.3005 -2.1989 0.0001 -2.3671 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: 0.0141 0.1691 0.3907 0.1550 0.0154 0.2869 0.0032 0.3194 :VZZ002: EFG INSIDE SPHERE 2 = -3.174300 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 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 = 0.629058 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5018 0.1046 0.0190 0.0027 0.0323 0.0723 0.0000 0.0043 0.0075 0.0009 0.0064 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: 0.4631 -2.9875 0.0050 -0.4053 0.0035 -0.4018 0.0005 -0.4804 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: 0.0387 0.1862 0.0997 0.1803 0.0155 0.2003 0.0021 0.2213 :VZZ003: EFG INSIDE SPHERE 3 = -0.008886 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 15.226532 :SUM : SUM OF EIGENVALUES = -21.429167089 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 LiFeAs.dmat_1 DMAT summation of file 2 LiFeAs.dmat_2 DMAT summation of file 3 LiFeAs.dmat_3 DMAT summation of file 4 LiFeAs.dmat_4 DMAT summation of file 5 LiFeAs.dmat_5 Summing 5 SCFdm Files: LiFeAs.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening LiFeAs.scfdm_1