: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 = 13.158973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3630 6.3955 6.3666 0.0268 2.1100 4.2855 0.0000 1.3672 1.3325 1.1647 2.5021 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 -0.3833 6.0556 -3.3551 0.0610 -0.3806 0.0059 -0.6099 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: 0.2828 0.1611 0.3399 0.2662 6.3056 0.3739 0.0209 0.2844 :VZZ001: EFG INSIDE SPHERE 1 = 0.380370 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 = 12.747416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1739 1.543010.0164 0.0117 0.5328 1.0101 0.0000 2.0040 2.0059 2.0043 4.0021 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: 1.1091 -0.3414 0.0065 -0.6291 9.9579 -2.1224 0.0003 -2.4602 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: 0.0649 0.1900 1.5364 0.2356 0.0584 0.3592 0.0114 0.3949 :VZZ002: EFG INSIDE SPHERE 2 = -4.784632 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 = 7.889844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9884 5.7078 0.1817 0.0096 1.9028 3.8049 0.0000 0.0236 0.0316 0.0355 0.0909 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: 1.9522 -2.5570 5.6129 -1.1644 0.0059 -0.9102 0.0009 -1.2049 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: 0.0362 0.0481 0.0949 0.0642 0.1759 0.1404 0.0088 0.0635 :VZZ003: EFG INSIDE SPHERE 3 = -0.273677 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 = 7.349477 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9554 5.3631 0.0212 0.0067 1.7768 3.5861 0.0000 0.0029 0.0051 0.0033 0.0101 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: 1.9462 -1.3667 0.0426 -1.1367 0.0118 -1.3006 0.0049 -1.3282 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: 0.0094 0.1321 5.3205 -0.0121 0.0095 0.1569 0.0018 0.1124 :VZZ004: EFG INSIDE SPHERE 4 = 1.333188 UP TO R = 2.19000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 92.000001 :SUM : SUM OF EIGENVALUES = -106.841526440 Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in1new :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 switch QTL-B VALUE .EQ. 3.22731 in Band of energy -0.08616 ATOM= 4 L= 1