: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 = 13.161873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3642 6.3858 6.3794 0.0255 2.1037 4.2822 0.0000 1.3738 1.3491 1.1333 2.5232 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: 0.0801 -0.3676 6.0567 -3.3436 0.0619 -0.3633 0.0061 -0.5825 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: 0.2840 0.1773 0.3291 0.2764 6.3174 0.3864 0.0194 0.2889 :VZZ001: EFG INSIDE SPHERE 1 = -0.237452 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 = 12.773284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1829 1.556610.0194 0.0117 0.5320 1.0247 0.0000 2.0043 2.0067 2.0052 4.0034 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: 1.1271 -0.3260 0.0076 -0.6212 9.9596 -2.1112 0.0004 -2.1335 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: 0.0557 0.2206 1.5491 0.2485 0.0598 0.3779 0.0115 0.4080 :VZZ002: EFG INSIDE SPHERE 2 = -3.552150 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 = 7.533932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9527 5.4214 0.1459 0.0115 1.8099 3.6115 0.0000 0.0187 0.0253 0.0274 0.0743 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: 1.9202 -2.1000 5.2688 -0.7843 0.0050 -0.8299 0.0009 -1.0876 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: 0.0325 0.0937 0.1526 0.1089 0.1409 0.1650 0.0107 0.1164 :VZZ003: EFG INSIDE SPHERE 3 = -2.544117 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 = 7.499402 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9765 5.4768 0.0306 0.0107 1.8143 3.6626 0.0000 0.0031 0.0076 0.0039 0.0161 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: 1.9701 -1.3169 0.0865 -0.8398 0.0210 -0.9138 0.0081 -0.9371 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: 0.0065 0.1583 5.3904 0.0371 0.0095 0.1763 0.0025 0.1468 :VZZ004: EFG INSIDE SPHERE 4 = 1.619612 UP TO R = 2.32000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 92.000001 :SUM : SUM OF EIGENVALUES = -98.910805597 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in1new :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 switch QTL-B VALUE .EQ. 3.21216 in Band of energy -0.01835 ATOM= 4 L= 1