:GMA : POTENTIAL AND CHARGE CUT-OFF 12.50 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.0178 Ry = 0.242 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.587873 0.676571 2.00000000 :BAN00031: 31 0.587873 0.688593 2.00000000 :BAN00032: 32 0.587873 0.688593 2.00000000 :BAN00033: 33 0.663666 0.768599 2.00000000 :BAN00034: 34 0.684674 0.768599 2.00000000 :BAN00035: 35 0.702817 0.781049 2.00000000 :BAN00036: 36 0.721610 0.841945 2.00000000 :BAN00037: 37 0.755002 0.841945 2.00000000 :BAN00038: 38 0.755002 0.853405 2.00000000 :BAN00039: 39 0.795990 0.867944 2.00000000 :BAN00040: 40 0.798880 0.878776 2.00000000 :BAN00041: 41 0.896561 0.956790 0.00000000 :BAN00042: 42 0.902008 0.956790 0.00000000 :BAN00043: 43 0.931482 1.053763 0.00000000 :BAN00044: 44 0.931482 1.113391 0.00000000 :BAN00045: 45 1.076129 1.192933 0.00000000 Energy to separate low and high energystates: 0.32757 :NOE : NUMBER OF ELECTRONS = 80.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.87878 :POS001: AT.NR. -1 POSITION = 0.12800 0.12800 0.12800 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.469673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 2.2755 6.2909 5.8599 0.0374 2.0923 4.1986 0.0000 1.2729 2.5008 2.0861 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: 2.0957 -4.2390 6.0008 -2.2303 0.2305 0.2445 0.0038 0.1476 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: 0.1798 0.5128 0.2900 0.6451 5.6294 0.6724 0.0335 0.6592 :VZZ001: EFG INSIDE SPHERE 1 = 9.979121 UP TO R = 2.37000 :POS002: AT.NR. -2 POSITION = 0.83600 0.83600 0.83600 MULTIPLICITY = 4 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.081172 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.8354 1.0243 0.1928 0.0232 0.3876 0.6367 0.0000 0.0436 0.0565 0.0927 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: 0.7174 0.1851 0.0689 0.1067 0.0099 -0.2620 0.0016 -1.0925 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: 0.1180 0.5960 0.9554 0.5858 0.1829 0.6807 0.0216 0.6834 :VZZ002: EFG INSIDE SPHERE 2 = -3.641111 UP TO R = 2.10000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 80.000000 :SUM : SUM OF EIGENVALUES = -62.666856040