:GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984460 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459442 0.566677 0.95308855 :BAN00014: 14 0.471484 0.703260 0.80490125 :BAN00015: 15 0.478568 0.706676 0.23112670 :BAN00016: 16 0.517985 0.724585 0.01187279 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986542 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 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: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 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: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008024 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511058130 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39586 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2