: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 0.229142 0.463643 1.00000000 :BAN00049: 49 0.343692 0.500674 1.00000000 :BAN00050: 50 0.348858 0.500674 1.00000000 :BAN00051: 51 0.410017 0.504410 1.00000000 :BAN00052: 52 0.411230 0.505955 1.00000000 :BAN00053: 53 0.445744 0.516309 1.00000000 :BAN00054: 54 0.454351 0.519594 1.00000000 :BAN00055: 55 0.483867 0.544277 1.00000000 :BAN00056: 56 0.486060 0.544706 1.00000000 :BAN00057: 57 0.511540 0.591148 1.00000000 :BAN00058: 58 0.533153 0.591148 1.00000000 :BAN00059: 59 0.634069 0.788874 0.00000000 :BAN00060: 60 0.643100 0.791928 0.00000000 :BAN00061: 61 0.660901 0.876271 0.00000000 :BAN00062: 62 0.660901 0.917648 0.00000000 :BAN00063: 63 0.703378 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 = 7.749291 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 1.2148 3.2677 3.2496 0.0132 1.0965 1.0968 1.0745 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: 1.0649 -5.4195 3.0505 -3.2230 0.0479 -0.1394 0.0043 -0.6132 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: 0.1499 0.3242 0.2175 0.4360 3.2017 0.4836 0.0091 0.4431 QXX QXY QYY QZZ UP TO R :VZZ001: -1.69562 -0.92806 -4.69046 6.38607 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 = 9.052124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.5366 3.5509 4.9565 0.0071 1.1888 1.1994 1.1627 0.9927 0.9907 0.9930 0.9899 0.9905 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: 0.4802 -0.0923 3.0183 -6.4668 4.9280 -1.5034 0.0005 -0.3517 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: 0.0565 0.3656 0.5326 0.4106 0.0286 0.4592 0.0065 0.4753 QXX QXY QYY QZZ UP TO R :VZZ002: -2.25560 -8.46493 -7.84404 10.09964 2.270 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 58.000000 :SUM : SUM OF EIGENVALUES = -133.637423853