:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00012: 12 0.516815 0.690412 1.00000000 :BAN00013: 13 0.584732 0.747624 1.00000000 :BAN00014: 14 0.584732 0.747624 1.00000000 :BAN00015: 15 0.587347 0.803147 1.00000000 :BAN00016: 16 0.587347 0.803147 1.00000000 :BAN00017: 17 0.880942 1.083918 1.00000000 :BAN00018: 18 0.880942 1.083918 1.00000000 :BAN00019: 19 1.054029 1.120604 0.73708790 :BAN00020: 20 1.054029 1.120604 0.73708790 :BAN00021: 21 1.099430 1.143687 0.26291210 :BAN00022: 22 1.099430 1.143687 0.26291210 :BAN00023: 23 1.136940 1.174147 0.00000000 :BAN00024: 24 1.136940 1.174147 0.00000000 :BAN00025: 25 1.160894 1.200437 0.00000000 :BAN00026: 26 1.160894 1.200437 0.00000000 :BAN00027: 27 1.183042 1.209083 0.00000000 Energy to separate low and high energystates: 0.46682 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 1.10589 :POS001: ATOM 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 92.000 U 2+ LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 10.413210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.9984 5.2432 0.6680 2.4935 0.0000 0.0000 0.0000 0.2007 0.4673 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: 1.9383 -2.0843 4.9169 -0.3238 0.0228 -0.3216 0.0099 -0.2779 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: 0.0602 0.6157 0.3263 0.7340 0.6452 0.8553 2.4836 1.0452 :POS002: ATOM 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 8.000 O 2- LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 6.651658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.8935 4.5791 0.1429 0.0278 0.0000 0.0000 0.0000 0.0419 0.1010 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 :EPL002: 1.8754 -0.3966 0.1952 -0.2476 0.0380 -0.3052 0.0113 -0.3638 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: 0.0181 0.7866 4.3839 0.6548 0.1049 1.0026 0.0165 0.9878 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 20.000000 :SUM : SUM OF EIGENVALUES = 1.255740649 QTL-B VALUE .EQ. 2.88934 in Band of energy 0.51682 ATOM= 2 L= 1 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.89 in Band of energy 0.51682 ATOM= 2 L= 1 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)