:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Insulator, EF-inconsistency corrected :GAP : 0.0221 Ry = 0.300 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.231819 0.443124 2.00000000 :BAN00037: 37 0.358314 0.486057 2.00000000 :BAN00038: 38 0.360323 0.494221 2.00000000 :BAN00039: 39 0.410588 0.540498 2.00000000 :BAN00040: 40 0.410588 0.541414 2.00000000 :BAN00041: 41 0.453440 0.553644 2.00000000 :BAN00042: 42 0.453440 0.565708 2.00000000 :BAN00043: 43 0.539115 0.600329 2.00000000 :BAN00044: 44 0.542625 0.609678 2.00000000 :BAN00045: 45 0.574032 0.620273 2.00000000 :BAN00046: 46 0.585022 0.622333 2.00000000 :BAN00047: 47 0.644390 0.858406 0.00000000 :BAN00048: 48 0.665871 0.858406 0.00000000 :BAN00049: 49 0.700632 0.944303 0.00000000 :BAN00050: 50 0.700632 0.974136 0.00000000 :BAN00051: 51 0.773331 0.984150 0.00000000 Energy to separate low and high energystates: 0.10965 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.62233 :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 = 15.274904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.3731 6.4832 6.3806 0.0304 2.1760 2.1729 2.1343 0.9735 1.3355 1.2703 1.3045 1.4970 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: 2.1059 -5.4459 6.0813 -3.1846 0.1004 -0.1499 0.0074 -0.4277 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: 0.2674 0.3237 0.4017 0.4427 6.2800 0.5178 0.0230 0.4522 QXX QXY QYY QZZ UP TO R :VZZ001: -1.39324 -2.36084 -7.75301 9.14628 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 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 = 12.615276 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.1945 1.375110.0323 0.0114 0.4774 0.4917 0.4060 2.0084 2.0047 2.0128 2.0023 2.0041 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: 1.0843 -0.1772 0.0491 -0.1961 9.9605 -1.9783 0.0009 -0.6345 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: 0.1100 0.3799 1.3259 0.4073 0.0716 0.4854 0.0103 0.5055 QXX QXY QYY QZZ UP TO R :VZZ002: -4.37316 -9.87442 -8.71197 13.08513 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000003 :SUM : SUM OF EIGENVALUES = -129.552112815