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 = 0.009091 :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 0.0004 0.0007 0.0011 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 -0.4026 0.0050 -3.3583 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 0.2768 0.0002 0.3051 0.0035 0.3312 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = -0.013899 UP TO R = 2.39000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.14940 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 = 0.010520 :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 0.0004 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 -0.3537 0.0000 10.0000 0.0083 -2.1113 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 0.2636 0.0000 10.0000 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.016209 UP TO R = 2.12000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.66350 MULTIPLICITY = 2 ZZ= 38 .000 Sr1 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 = 0.006270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.0016 0.0045 0.0001 0.0000 0.0015 0.0030 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 -2.0953 0.0044 -0.7804 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 0.0896 0.0001 0.1305 0.0000 10.0000 :VZZ003: EFG INSIDE SPHERE 3 = 0.002016 UP TO R = 2.32000 :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 = 0.006230 :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 0.0015 0.0031 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 -1.3189 0.0001 -0.7882 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 0.0045 0.0334 0.0000 10.0000 0.0000 10.0000 :VZZ004: EFG INSIDE SPHERE 4 = 0.006104 UP TO R = 2.32000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 0.071667 :SUM : SUM OF EIGENVALUES = -0.084557817 QTL-B VALUE .EQ. 3.10062 in Band of energy -0.00482 ATOM= 4 L= 1 QTL-B= 3.10062000000000 energy -4.820000000000000E-003 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.10 in Band of energy -0.00482 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 = 2.612739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0678 1.2814 1.2574 0.0049 0.4185 0.8629 0.0000 0.3162 0.2503 0.2293 0.4616 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 -0.3835 1.2214 -3.3521 0.0105 -0.3737 0.0014 -0.5413 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: 0.0443 0.2259 0.0600 0.2897 1.2469 0.3801 0.0035 0.3022 :VZZ001: EFG INSIDE SPHERE 1 = -0.479679 UP TO R = 2.39000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.14940 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 = 2.566584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2329 0.3061 2.0251 0.0019 0.0978 0.2083 0.0000 0.4058 0.4050 0.4059 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: 0.2202 -0.3418 0.0015 -0.6243 2.0140 -2.1113 0.0001 -2.1265 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: 0.0126 0.2194 0.3046 0.2565 0.0111 0.3794 0.0019 0.4124 :VZZ002: EFG INSIDE SPHERE 2 = 1.155152 UP TO R = 2.12000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.66350 MULTIPLICITY = 2 ZZ= 38 .000 Sr1 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 = 1.522193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.3952 1.0954 0.0288 0.0024 0.3649 0.7305 0.0000 0.0053 0.0015 0.0067 0.0152 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: 0.3888 -2.0979 1.0702 -0.7819 0.0007 -0.9427 0.0002 -1.1835 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: 0.0064 0.1001 0.0252 0.1012 0.0281 0.1417 0.0022 0.1163 :VZZ003: EFG INSIDE SPHERE 3 = -0.075077 UP TO R = 2.32000 :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 = 1.513724 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.3999 1.1043 0.0064 0.0023 0.3625 0.7418 0.0000 0.0007 0.0018 0.0006 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 :EPL004: 0.3980 -1.3180 0.0161 -0.8223 0.0049 -0.8709 0.0017 -0.9570 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: 0.0019 0.2069 1.0882 0.0346 0.0015 0.1855 0.0005 0.1075 :VZZ004: EFG INSIDE SPHERE 4 = 0.741674 UP TO R = 2.32000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 18.354828 :SUM : SUM OF EIGENVALUES = -20.087278076 QTL-B VALUE .EQ. 3.10038 in Band of energy -0.00483 ATOM= 4 L= 1 QTL-B= 3.10062000000000 energy -4.820000000000000E-003 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.10 in Band of energy -0.00483 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 = 3.834954 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1003 1.8214 1.9038 0.0076 0.5977 1.2237 0.0000 0.4228 0.3954 0.3555 0.7302 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: 0.0284 -0.3666 1.7341 -3.3474 0.0162 -0.3725 0.0019 -0.5539 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: 0.0720 0.1969 0.0873 0.2704 1.8876 0.3868 0.0057 0.3032 :VZZ001: EFG INSIDE SPHERE 1 = 0.485562 UP TO R = 2.39000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.14940 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 = 3.646364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3356 0.4353 2.8713 0.0033 0.1463 0.2890 0.0000 0.5749 0.5747 0.5749 1.1469 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: 0.3180 -0.3332 0.0023 -0.6040 2.8551 -2.1113 0.0001 -2.1002 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: 0.0176 0.2199 0.4331 0.2501 0.0163 0.3802 0.0033 0.4130 :VZZ002: EFG INSIDE SPHERE 2 = -0.290679 UP TO R = 2.12000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.66350 MULTIPLICITY = 2 ZZ= 38 .000 Sr1 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 = 2.157171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5603 1.5541 0.0387 0.0033 0.5186 1.0355 0.0000 0.0058 0.0043 0.0086 0.0200 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: 0.5506 -2.0995 1.5137 -0.7831 0.0012 -0.8611 0.0003 -1.1549 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: 0.0097 0.0984 0.0404 0.1052 0.0375 0.1416 0.0031 0.1173 :VZZ003: EFG INSIDE SPHERE 3 = -0.684991 UP TO R = 2.32000 :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 = 2.145595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.5669 1.5652 0.0092 0.0030 0.5171 1.0481 0.0000 0.0010 0.0023 0.0013 0.0046 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: 0.5645 -1.3174 0.0237 -0.8366 0.0064 -0.8911 0.0024 -0.9465 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: 0.0024 0.1553 1.5415 0.0350 0.0027 0.1549 0.0006 0.1361 :VZZ004: EFG INSIDE SPHERE 4 = 0.629592 UP TO R = 2.32000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 26.359423 :SUM : SUM OF EIGENVALUES = -28.345894727 QTL-B VALUE .EQ. 3.12251 in Band of energy -0.00876 ATOM= 4 L= 1 QTL-B= 3.12251000000000 energy -8.760000000000000E-003 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 -0.00876 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 = 3.797268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1079 1.8443 1.8355 0.0075 0.6093 1.2351 0.0000 0.3820 0.3817 0.3349 0.7369 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 -0.3539 1.7508 -3.3417 0.0183 -0.3643 0.0017 -0.5877 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: 0.0865 0.1732 0.0935 0.2637 1.8172 0.3861 0.0058 0.2861 :VZZ001: EFG INSIDE SPHERE 1 = -0.082521 UP TO R = 2.39000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.14940 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 = 3.692592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3446 0.4495 2.8943 0.0035 0.1553 0.2942 0.0000 0.5789 0.5799 0.5790 1.1565 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: 0.3277 -0.3229 0.0023 -0.6047 2.8772 -2.1112 0.0001 -2.1125 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: 0.0169 0.2207 0.4472 0.2453 0.0170 0.3752 0.0034 0.4057 :VZZ002: EFG INSIDE SPHERE 2 = -1.517108 UP TO R = 2.12000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.66350 MULTIPLICITY = 2 ZZ= 38 .000 Sr1 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 = 2.175294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5642 1.5665 0.0406 0.0033 0.5235 1.0430 0.0000 0.0044 0.0084 0.0075 0.0203 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: 0.5545 -2.1007 1.5207 -0.7848 0.0016 -0.8147 0.0002 -1.0729 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: 0.0097 0.0939 0.0458 0.1087 0.0390 0.1614 0.0031 0.1171 :VZZ003: EFG INSIDE SPHERE 3 = -1.068650 UP TO R = 2.32000 :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 = 2.166312 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.5709 1.5821 0.0089 0.0030 0.5255 1.0566 0.0000 0.0009 0.0021 0.0013 0.0046 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: 0.5693 -1.3166 0.0253 -0.8456 0.0059 -0.9254 0.0023 -0.9320 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: 0.0017 0.1208 1.5568 0.0373 0.0030 0.1619 0.0007 0.1551 :VZZ004: EFG INSIDE SPHERE 4 = 0.288909 UP TO R = 2.32000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 26.577778 :SUM : SUM OF EIGENVALUES = -28.588538366 QTL-B VALUE .EQ. 3.17446 in Band of energy -0.01385 ATOM= 4 L= 1 QTL-B= 3.17446000000000 energy -1.385000000000000E-002 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.17 in Band of energy -0.01385 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 = 2.907821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0879 1.4335 1.3791 0.0055 0.4765 0.9570 0.0000 0.2515 0.3213 0.2129 0.5934 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: 0.0068 -0.3592 1.3454 -3.3332 0.0169 -0.3471 0.0011 -0.6764 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: 0.0811 0.1376 0.0881 0.2868 1.3622 0.3920 0.0044 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = -0.146915 UP TO R = 2.39000 :POS002: ATOM -2 POSITION = 0.75000 0.75000 0.14940 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 = 2.857224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2689 0.3645 2.2204 0.0030 0.1322 0.2323 0.0000 0.4430 0.4454 0.4437 0.8883 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: 0.2603 -0.3076 0.0015 -0.6696 2.2050 -2.1112 0.0001 -2.1948 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: 0.0086 0.2236 0.3630 0.2437 0.0154 0.3774 0.0029 0.4023 :VZZ002: EFG INSIDE SPHERE 2 = -2.915724 UP TO R = 2.12000 :POS003: ATOM -3 POSITION = 0.75000 0.75000 0.66350 MULTIPLICITY = 2 ZZ= 38 .000 Sr1 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 = 1.673004 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4314 1.2009 0.0377 0.0025 0.4014 0.7995 0.0000 0.0032 0.0111 0.0046 0.0187 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: 0.4247 -2.1018 1.1598 -0.7876 0.0015 -0.7686 0.0002 -0.9056 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: 0.0067 0.0804 0.0411 0.1175 0.0362 0.2113 0.0023 0.1143 :VZZ003: EFG INSIDE SPHERE 3 = -0.717415 UP TO R = 2.32000 :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 = 1.667541 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.4372 1.2207 0.0061 0.0024 0.4077 0.8130 0.0000 0.0005 0.0014 0.0007 0.0035 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: 0.4367 -1.3156 0.0213 -0.8500 0.0038 -0.9892 0.0017 -0.9110 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: 0.0005 0.1153 1.1994 0.0420 0.0023 0.2144 0.0007 0.1756 :VZZ004: EFG INSIDE SPHERE 4 = -0.046667 UP TO R = 2.32000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 20.636305 :SUM : SUM OF EIGENVALUES = -21.804536611 QTL-B VALUE .EQ. 3.21216 in Band of energy -0.01835 ATOM= 4 L= 1 QTL-B= 3.21216000000000 energy -1.835000000000000E-002 jatom 4 l= 1 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in 1new :WARN : QTL-B value eq. 3.21 in Band of energy -0.01835 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 SrFeAsF.dmat_1 DMAT summation of file 2 SrFeAsF.dmat_2 DMAT summation of file 3 SrFeAsF.dmat_3 DMAT summation of file 4 SrFeAsF.dmat_4 DMAT summation of file 5 SrFeAsF.dmat_5 Summing 5 SCFdm Files: SrFeAsF.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening SrFeAsF.scfdm_1