:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.608341 -0.508882 1.00000000 :BAN00005: 5 -0.447674 -0.308185 1.00000000 :BAN00006: 6 -0.447674 -0.308185 1.00000000 :BAN00007: 7 -0.403355 -0.308184 1.00000000 :BAN00008: 8 -0.403355 -0.308184 1.00000000 :BAN00009: 9 0.577889 0.772028 1.00000000 :BAN00010: 10 0.577889 0.772028 1.00000000 :BAN00011: 11 0.653469 0.838424 0.97084088 :BAN00012: 12 0.653469 0.838424 0.97084088 :BAN00013: 13 0.797280 0.863059 0.02915912 :BAN00014: 14 0.797280 0.863059 0.02915912 :BAN00015: 15 0.839046 0.866467 0.00000000 :BAN00016: 16 0.839046 0.866467 0.00000000 :BAN00017: 17 0.861531 0.883902 0.00000000 :BAN00018: 18 0.861531 0.883902 0.00000000 :BAN00019: 19 0.873380 0.908417 0.00000000 Energy to separate low and high energystates: 0.52789 :NLDA : NUMBER OF ELECTRONS = 12.000 :FLDA : F E R M I - ENERGY = 1.31906 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY = 0.80989 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.125535 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: 1.9116 -1.7049 5.1609 -0.4542 0.0068 -0.4549 0.0020 -0.4551 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: 0.1048 0.7010 0.0920 0.7361 0.8882 0.7238 0.9577 0.8349 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -6.264997073