:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.0429 Ry = 0.584 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.229143 0.463651 1.00000000 :BAN00049: 49 0.343693 0.500662 1.00000000 :BAN00050: 50 0.348854 0.500662 1.00000000 :BAN00051: 51 0.410016 0.504411 1.00000000 :BAN00052: 52 0.411232 0.505934 1.00000000 :BAN00053: 53 0.445745 0.516313 1.00000000 :BAN00054: 54 0.454348 0.519586 1.00000000 :BAN00055: 55 0.483868 0.544304 1.00000000 :BAN00056: 56 0.486063 0.544746 1.00000000 :BAN00057: 57 0.511512 0.591148 1.00000000 :BAN00058: 58 0.533154 0.591148 1.00000000 :BAN00059: 59 0.634067 0.788864 0.00000000 :BAN00060: 60 0.643092 0.791919 0.00000000 :BAN00061: 61 0.660912 0.876270 0.00000000 :BAN00062: 62 0.660912 0.917647 0.00000000 :BAN00063: 63 0.703381 0.927842 0.00000000 Energy to separate low and high energystates: 0.11834 :NOE : NUMBER OF ELECTRONS = 116.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.59115 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.249491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.0000 0.0000 3.2495 0.0000 0.0000 0.0000 0.0000 0.3817 0.7296 0.6162 0.7069 0.8149 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 0.0000 10.0000 0.0479 -0.1394 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: 0.0000 10.0000 0.0000 10.0000 3.2017 0.4836 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ001: -0.94775 -1.12951 -4.23897 5.18674 2.500 :POS002: AT.NR. -2 POSITION = 0.18820 0.35520 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.000000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 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 :EPH002: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 QXX QXY QYY QZZ UP TO R :VZZ002: 0.00000 0.00000 0.00000 0.00000 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 58.000000