:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00008: 8 -0.277199 -0.134094 1.00000000 :BAN00009: 9 0.579890 0.867301 1.00000000 :BAN00010: 10 0.579890 0.867301 1.00000000 :BAN00011: 11 0.801948 0.916668 1.00000000 :BAN00012: 12 0.801948 0.916668 1.00000000 :BAN00013: 13 0.893458 0.948930 1.00000000 :BAN00014: 14 0.893458 0.948930 1.00000000 :BAN00015: 15 0.927345 0.962132 0.98745397 :BAN00016: 16 0.927345 0.962132 0.98745397 :BAN00017: 17 0.952910 1.013457 0.01254603 :BAN00018: 18 0.952910 1.013457 0.01254603 :BAN00019: 19 0.990853 1.039810 0.00000000 :BAN00020: 20 0.990853 1.039810 0.00000000 :BAN00021: 21 1.007540 1.063029 0.00000000 :BAN00022: 22 1.007540 1.063029 0.00000000 :BAN00023: 23 1.033110 1.066991 0.00000000 Energy to separate low and high energystates: 0.52989 :NOE : NUMBER OF ELECTRONS = 16.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.95586 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.944181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1310 5.3105 0.7696 4.7293 0.0000 0.0000 0.0000 0.2725 0.4971 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 :EPL001: 1.9641 -2.4288 5.2033 -0.4614 0.0146 -0.2946 0.0048 -0.3270 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: 0.1669 0.8078 0.1072 0.8629 0.7550 0.8510 4.7245 0.9186 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.000000 :SUM : SUM OF EIGENVALUES = -0.483906290 QTL-B VALUE .EQ. 2.73543 in Band of energy 0.95433 ATOM= 1 L= 3 Most likely no ghostbands, but adjust Energy-parameters or use -in1new :WARN : QTL-B value eq. 2.74 in Band of energy 0.95433 ATOM= 1 L= 3 :WARN : You should change the E-parameter in case.in1 or use -in1new switch