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: ATOM -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 ZZ= 26 .000 Fe1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 0.009084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0003 0.0052 0.0036 0.0000 0.0017 0.0035 0.0000 0.0013 0.0003 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 -0.4207 0.0050 -3.3682 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 0.2352 0.0002 0.3070 0.0035 0.3125 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = -0.018077 UP TO R = 2.38000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.16370 MULTIPLICITY = 2 ZZ= 33 .000 As1 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 VALENCE CHARGE INSIDE SPHERE 2 = 0.010475 :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 -0.3765 0.0000 10.0000 0.0083 -2.1225 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: 0.0001 0.1085 0.0012 0.2570 0.0000 10.0000 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.016995 UP TO R = 2.11000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.65220 MULTIPLICITY = 2 ZZ= 20 .000 Ca1 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 VALENCE CHARGE INSIDE SPHERE 3 = 0.006558 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.0017 0.0047 0.0002 0.0000 0.0016 0.0032 0.0000 0.0000 0.0000 0.0000 0.0001 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: 0.0016 -2.5503 0.0047 -1.1635 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: 0.0000 10.0000 0.0001 0.0432 0.0002 0.0922 0.0000 10.0000 :VZZ003: EFG INSIDE SPHERE 3 = 0.001229 UP TO R = 2.19000 :POS004: ATOM -4 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 2 ZZ= 9 .000 F 1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 0.006108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.0016 0.0045 0.0000 0.0000 0.0014 0.0030 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 :EPL004: 0.0016 -1.3679 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 :EPH004: 0.0000 10.0000 0.0044 -0.0139 0.0000 10.0000 0.0000 10.0000 :VZZ004: EFG INSIDE SPHERE 4 = 0.006075 UP TO R = 2.19000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 0.071479 :SUM : SUM OF EIGENVALUES = -0.091188256 QTL-B VALUE .EQ. 3.06883 in Band of energy -0.06435 ATOM= 4 L= 1 QTL-B= 3.06883000000000 energy -6.435000000000000E-002 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.07 in Band of energy -0.06435 ATOM= 4 L= 1 :WARN : You should change the E-parameter in case.in1 or use -in1ef / -in1new s witch SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 ZZ= 26 .000 Fe1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 2.585699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0686 1.2822 1.2283 0.0053 0.4208 0.8614 0.0000 0.3184 0.2195 0.2314 0.4589 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: 0.0234 -0.4011 1.2216 -3.3626 0.0095 -0.4058 0.0013 -0.5739 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: 0.0452 0.1966 0.0606 0.2872 1.2189 0.3645 0.0040 0.2989 :VZZ001: EFG INSIDE SPHERE 1 = -1.644814 UP TO R = 2.38000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.16370 MULTIPLICITY = 2 ZZ= 33 .000 As1 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 VALENCE CHARGE INSIDE SPHERE 2 = 2.560337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2294 0.3037 2.0249 0.0018 0.0994 0.2043 0.0000 0.4061 0.4047 0.4056 0.8084 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: 0.2155 -0.3612 0.0013 -0.6472 2.0137 -2.1225 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: 0.0139 0.1815 0.3024 0.2483 0.0112 0.3597 0.0018 0.3965 :VZZ002: EFG INSIDE SPHERE 2 = 0.599261 UP TO R = 2.11000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.65220 MULTIPLICITY = 2 ZZ= 20 .000 Ca1 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 VALENCE CHARGE INSIDE SPHERE 3 = 1.593672 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4022 1.1526 0.0366 0.0019 0.3838 0.7687 0.0000 0.0073 0.0020 0.0082 0.0191 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: 0.3954 -2.5538 1.1364 -1.1637 0.0008 -1.0465 0.0002 -1.2759 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: 0.0068 0.0639 0.0162 0.0588 0.0358 0.1178 0.0017 0.0688 :VZZ003: EFG INSIDE SPHERE 3 = 0.057803 UP TO R = 2.19000 :POS004: ATOM -4 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 2 ZZ= 9 .000 F 1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.484446 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.3959 1.0823 0.0042 0.0014 0.3557 0.7266 0.0000 0.0006 0.0012 0.0005 0.0020 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 :EPL004: 0.3933 -1.3674 0.0084 -1.0933 0.0027 -1.2642 0.0010 -1.3710 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: 0.0027 0.1982 1.0740 -0.0135 0.0015 0.1609 0.0004 0.0680 :VZZ004: EFG INSIDE SPHERE 4 = 0.621536 UP TO R = 2.19000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 18.299659 :SUM : SUM OF EIGENVALUES = -21.711657219 QTL-B VALUE .EQ. 3.06872 in Band of energy -0.06435 ATOM= 4 L= 1 QTL-B= 3.06883000000000 energy -6.435000000000000E-002 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.07 in Band of energy -0.06435 ATOM= 4 L= 1 :WARN : You should change the E-parameter in case.in1 or use -in1ef / -in1new s witch SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 ZZ= 26 .000 Fe1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 3.825155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1005 1.8234 1.8913 0.0082 0.5999 1.2235 0.0000 0.4256 0.3893 0.3623 0.7142 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: 0.0283 -0.3832 1.7341 -3.3585 0.0154 -0.3970 0.0018 -0.5815 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: 0.0722 0.1753 0.0893 0.2608 1.8759 0.3743 0.0064 0.2994 :VZZ001: EFG INSIDE SPHERE 1 = 0.478466 UP TO R = 2.38000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.16370 MULTIPLICITY = 2 ZZ= 33 .000 As1 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 VALENCE CHARGE INSIDE SPHERE 2 = 3.635807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3317 0.4297 2.8704 0.0033 0.1467 0.2830 0.0000 0.5749 0.5743 0.5746 1.1466 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: 0.3124 -0.3504 0.0019 -0.6214 2.8546 -2.1225 0.0001 -2.5172 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: 0.0193 0.1893 0.4278 0.2378 0.0158 0.3595 0.0032 0.4000 :VZZ002: EFG INSIDE SPHERE 2 = -0.808487 UP TO R = 2.11000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.65220 MULTIPLICITY = 2 ZZ= 20 .000 Ca1 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 VALENCE CHARGE INSIDE SPHERE 3 = 2.257321 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5704 1.6353 0.0481 0.0027 0.5452 1.0901 0.0000 0.0072 0.0057 0.0107 0.0245 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: 0.5599 -2.5562 1.6101 -1.1639 0.0015 -0.9607 0.0003 -1.2596 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: 0.0106 0.0547 0.0252 0.0602 0.0467 0.1113 0.0025 0.0645 :VZZ003: EFG INSIDE SPHERE 3 = -0.114972 UP TO R = 2.19000 :POS004: ATOM -4 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 2 ZZ= 9 .000 F 1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 2.102634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.5610 1.5326 0.0063 0.0018 0.5067 1.0259 0.0000 0.0009 0.0015 0.0011 0.0028 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 :EPL004: 0.5577 -1.3671 0.0117 -1.1409 0.0036 -1.2816 0.0014 -1.3451 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: 0.0034 0.1271 1.5209 -0.0140 0.0027 0.1263 0.0004 0.1011 :VZZ004: EFG INSIDE SPHERE 4 = 0.499571 UP TO R = 2.19000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 26.323030 :SUM : SUM OF EIGENVALUES = -30.635241462 QTL-B VALUE .EQ. 3.11542 in Band of energy -0.07059 ATOM= 4 L= 1 QTL-B= 3.11542000000000 energy -7.059000000000000E-002 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.12 in Band of energy -0.07059 ATOM= 4 L= 1 :WARN : You should change the E-parameter in case.in1 or use -in1ef / -in1new s witch SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 ZZ= 26 .000 Fe1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 3.797928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1073 1.8472 1.8335 0.0079 0.6109 1.2363 0.0000 0.3791 0.3889 0.3455 0.7200 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: 0.0214 -0.3682 1.7503 -3.3535 0.0183 -0.3806 0.0017 -0.6124 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 0.1598 0.0969 0.2506 1.8152 0.3740 0.0062 0.2810 :VZZ001: EFG INSIDE SPHERE 1 = 0.710156 UP TO R = 2.38000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.16370 MULTIPLICITY = 2 ZZ= 33 .000 As1 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 VALENCE CHARGE INSIDE SPHERE 2 = 3.685214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3427 0.4453 2.8931 0.0035 0.1547 0.2905 0.0000 0.5787 0.5796 0.5788 1.1560 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: 0.3228 -0.3376 0.0020 -0.6050 2.8767 -2.1224 0.0001 -2.4453 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: 0.0199 0.1976 0.4432 0.2310 0.0163 0.3547 0.0034 0.3933 :VZZ002: EFG INSIDE SPHERE 2 = -1.684925 UP TO R = 2.11000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.65220 MULTIPLICITY = 2 ZZ= 20 .000 Ca1 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 VALENCE CHARGE INSIDE SPHERE 3 = 2.277570 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5746 1.6494 0.0501 0.0028 0.5502 1.0991 0.0000 0.0053 0.0106 0.0098 0.0244 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: 0.5637 -2.5580 1.6212 -1.1644 0.0018 -0.8962 0.0002 -1.2005 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: 0.0109 0.0457 0.0282 0.0626 0.0483 0.1343 0.0026 0.0627 :VZZ003: EFG INSIDE SPHERE 3 = -0.199244 UP TO R = 2.19000 :POS004: ATOM -4 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 2 ZZ= 9 .000 F 1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 2.122444 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.5648 1.5487 0.0062 0.0019 0.5143 1.0343 0.0000 0.0008 0.0014 0.0011 0.0029 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 :EPL004: 0.5623 -1.3666 0.0122 -1.1611 0.0033 -1.3099 0.0014 -1.3171 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: 0.0025 0.0870 1.5365 -0.0123 0.0030 0.1407 0.0005 0.1260 :VZZ004: EFG INSIDE SPHERE 4 = 0.227977 UP TO R = 2.19000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 26.577778 :SUM : SUM OF EIGENVALUES = -30.881552586 QTL-B VALUE .EQ. 3.17735 in Band of energy -0.07763 ATOM= 4 L= 1 QTL-B= 3.17735000000000 energy -7.763000000000000E-002 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.18 in Band of energy -0.07763 ATOM= 4 L= 1 :WARN : You should change the E-parameter in case.in1 or use -in1ef / -in1new s witch SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 ZZ= 26 .000 Fe1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 2.941107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0863 1.4375 1.4099 0.0054 0.4767 0.9608 0.0000 0.2428 0.3345 0.2248 0.6078 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: 0.0069 -0.3691 1.3446 -3.3460 0.0178 -0.3530 0.0011 -0.6951 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: 0.0794 0.1292 0.0929 0.2739 1.3921 0.3818 0.0043 0.2533 :VZZ001: EFG INSIDE SPHERE 1 = 0.854639 UP TO R = 2.38000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.16370 MULTIPLICITY = 2 ZZ= 33 .000 As1 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 VALENCE CHARGE INSIDE SPHERE 2 = 2.855583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2692 0.3631 2.2197 0.0031 0.1317 0.2314 0.0000 0.4426 0.4456 0.4436 0.8878 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: 0.2575 -0.3185 0.0013 -0.6592 2.2046 -2.1224 0.0001 -2.4181 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: 0.0117 0.1893 0.3618 0.2280 0.0151 0.3633 0.0030 0.3904 :VZZ002: EFG INSIDE SPHERE 2 = -2.907476 UP TO R = 2.11000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.65220 MULTIPLICITY = 2 ZZ= 20 .000 Ca1 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 VALENCE CHARGE INSIDE SPHERE 3 = 1.754723 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4395 1.2658 0.0467 0.0022 0.4220 0.8438 0.0000 0.0038 0.0133 0.0068 0.0228 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: 0.4316 -2.5598 1.2405 -1.1655 0.0018 -0.8214 0.0002 -1.0563 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: 0.0079 0.0290 0.0252 0.0737 0.0449 0.1955 0.0020 0.0588 :VZZ003: EFG INSIDE SPHERE 3 = -0.018493 UP TO R = 2.19000 :POS004: ATOM -4 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 2 ZZ= 9 .000 F 1 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 1.633845 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.4321 1.1950 0.0045 0.0016 0.3987 0.7963 0.0000 0.0006 0.0010 0.0006 0.0024 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 :EPL004: 0.4313 -1.3658 0.0103 -1.1386 0.0022 -1.3624 0.0011 -1.2818 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: 0.0008 0.0709 1.1847 -0.0082 0.0023 0.2113 0.0005 0.1435 :VZZ004: EFG INSIDE SPHERE 4 = -0.021971 UP TO R = 2.19000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 20.728055 :SUM : SUM OF EIGENVALUES = -23.521886917 QTL-B VALUE .EQ. 3.22731 in Band of energy -0.08616 ATOM= 4 L= 1 QTL-B= 3.22731000000000 energy -8.616000000000000E-002 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.23 in Band of energy -0.08616 ATOM= 4 L= 1 :WARN : You should change the E-parameter in case.in1 or use -in1ef / -in1new s witch 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 ATOM NUMBER= 4 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 DMAT summation of file 1 CaFeAsF.dmat_1 DMAT summation of file 2 CaFeAsF.dmat_2 DMAT summation of file 3 CaFeAsF.dmat_3 DMAT summation of file 4 CaFeAsF.dmat_4 DMAT summation of file 5 CaFeAsF.dmat_5 Summing 5 SCFdm Files: CaFeAsF.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening CaFeAsF.scfdm_1