static Version 1.33 Non-Orthogonal Basis Functions Spin-polarized calculation Iron (Fe) -- Ferromagnetic -- 18 Jan 00 t2g=eg wider range (Papaconstantopoulos Cutoff parameters: 1 16.50000 0.50000 Atomic weight of species 1 is 55.85 Atom 1 has 8. electrons Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.250000000 2.250000000 2.250000000 2 2.250000000 -2.250000000 2.250000000 3 2.250000000 2.250000000 -2.250000000 Reciprocal 1 0.000000000 0.222222222 0.222222222 2 0.222222222 0.000000000 0.222222222 3 0.222222222 0.222222222 0.000000000 Secular equation size = 9 8. electrons in the calculation VOLUME OF THE UNIT CELL= 45.56250000 PRIMITIVE VECTORS OF THE DIRECT LATTICE: -2.250000 2.250000 2.250000 2.250000 -2.250000 2.250000 2.250000 2.250000 -2.250000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: 0.000000 1.396263 1.396263 1.396263 0.000000 1.396263 1.396263 1.396263 0.000000 RECIPROCAL SPACE METRIC: 0.38991030E+01 0.19495515E+01 0.19495515E+01 0.19495515E+01 0.38991030E+01 0.19495515E+01 0.19495515E+01 0.19495515E+01 0.38991030E+01 ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES THERE ARE 48 SPACE GROUP OPERATIONS THE POINT GROUP IS Im(-3)m OPER. NO. NON-PRIMITIVE TRANSLATION CARTESIAN ROTATION MATRIX RECIPROCAL-LATTICE-COOR. ROTATION MATRIX 1 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 2 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 -1.00000 -1.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 3 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 4 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 -1.00000 -1.00000 5 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 6 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 7 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 8 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 -1.00000 -1.00000 9 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 10 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 11 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 -1.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 12 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 -1.00000 -1.00000 -1.00000 13 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 14 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 15 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 1.00000 1.00000 1.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 16 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 1.00000 1.00000 17 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 18 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 1.00000 1.00000 1.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 19 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 1.00000 1.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 20 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 1.00000 1.00000 21 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 22 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 1.00000 1.00000 1.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 23 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 24 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 1.00000 1.00000 1.00000 25 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 26 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 1.00000 1.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 27 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 1.00000 1.00000 1.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 28 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 1.00000 1.00000 29 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 30 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 1.00000 1.00000 1.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 31 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 32 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 1.00000 1.00000 33 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 34 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 0.00000 35 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 1.00000 1.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 36 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 1.00000 1.00000 1.00000 37 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 38 0.0000 0.0000 0.0000 0.00000 1.00000 0.00000 -1.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 39 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 40 0.0000 0.0000 0.0000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 -1.00000 -1.00000 41 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 42 0.0000 0.0000 0.0000 1.00000 0.00000 0.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 43 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 -1.00000 -1.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 44 0.0000 0.0000 0.0000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 -1.00000 -1.00000 45 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 1.00000 0.00000 0.00000 46 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 -1.00000 -1.00000 -1.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 47 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 -1.00000 -1.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 48 0.0000 0.0000 0.0000 0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 -1.00000 -1.00000 -1.00000 THERE ARE 48 SPACE GROUP OPERATIONS THE POINT GROUP IS Im(-3)m NUMBER OF K-POINTS= 55 BVEC CORD WT CARTESIAN CORD 55 0.000000000000000 0.000000000000000 0.000000000000000 0.000976562500000 0.500000000000000 0.500000000000000 -0.500000000000000 0.000976562500000 0.250000000000000 0.250000000000000 0.250000000000000 0.001953125000000 0.062500000000000 0.062500000000000 0.062500000000000 0.007812500000000 0.125000000000000 0.125000000000000 0.125000000000000 0.007812500000000 0.187500000000000 0.187500000000000 0.187500000000000 0.007812500000000 0.312500000000000 0.312500000000000 0.062500000000000 0.007812500000000 0.375000000000000 0.375000000000000 -0.125000000000000 0.007812500000000 0.437500000000000 0.437500000000000 -0.312500000000000 0.007812500000000 0.062500000000000 0.062500000000000 -0.062500000000000 0.005859375000000 0.125000000000000 0.125000000000000 -0.125000000000000 0.005859375000000 0.187500000000000 0.187500000000000 -0.187500000000000 0.005859375000000 0.250000000000000 0.250000000000000 -0.250000000000000 0.005859375000000 0.312500000000000 0.312500000000000 -0.312500000000000 0.005859375000000 0.375000000000000 0.375000000000000 -0.375000000000000 0.005859375000000 0.437500000000000 0.437500000000000 -0.437500000000000 0.005859375000000 0.000000000000000 0.000000000000000 0.500000000000000 0.005859375000000 0.000000000000000 0.000000000000000 0.125000000000000 0.011718750000000 0.000000000000000 0.000000000000000 0.250000000000000 0.011718750000000 0.000000000000000 0.000000000000000 0.375000000000000 0.011718750000000 -0.562500000000000 0.062500000000000 0.062500000000000 0.011718750000000 -0.625000000000000 0.125000000000000 0.125000000000000 0.011718750000000 -0.687500000000000 0.187500000000000 0.187500000000000 0.011718750000000 -0.500000000000000 0.500000000000000 -0.125000000000000 0.011718750000000 -0.500000000000000 0.500000000000000 -0.250000000000000 0.011718750000000 -0.500000000000000 0.500000000000000 -0.375000000000000 0.011718750000000 0.125000000000000 0.125000000000000 0.000000000000000 0.023437500000000 0.187500000000000 0.187500000000000 -0.062500000000000 0.023437500000000 0.250000000000000 0.250000000000000 -0.125000000000000 0.023437500000000 0.312500000000000 0.312500000000000 -0.187500000000000 0.023437500000000 0.375000000000000 0.375000000000000 -0.250000000000000 0.023437500000000 0.187500000000000 0.062500000000000 0.062500000000000 0.023437500000000 0.250000000000000 0.125000000000000 0.000000000000000 0.046875000000000 0.312500000000000 0.187500000000000 -0.062500000000000 0.046875000000000 0.375000000000000 0.250000000000000 -0.125000000000000 0.046875000000000 0.437500000000000 0.312500000000000 -0.187500000000000 0.023437500000000 -0.437500000000000 0.437500000000000 -0.312500000000000 0.023437500000000 0.062500000000000 -0.062500000000000 0.187500000000000 0.023437500000000 0.312500000000000 0.062500000000000 0.062500000000000 0.023437500000000 0.375000000000000 0.125000000000000 0.000000000000000 0.046875000000000 -0.562500000000000 0.187500000000000 -0.062500000000000 0.023437500000000 -0.375000000000000 0.375000000000000 -0.250000000000000 0.023437500000000 0.125000000000000 -0.125000000000000 0.250000000000000 0.023437500000000 -0.312500000000000 0.312500000000000 -0.187500000000000 0.023437500000000 0.187500000000000 0.187500000000000 0.062500000000000 0.023437500000000 0.250000000000000 0.250000000000000 0.000000000000000 0.023437500000000 0.312500000000000 0.312500000000000 -0.062500000000000 0.023437500000000 0.250000000000000 0.125000000000000 0.125000000000000 0.023437500000000 0.312500000000000 0.187500000000000 0.062500000000000 0.046875000000000 -0.625000000000000 0.250000000000000 0.000000000000000 0.023437500000000 -0.437500000000000 0.437500000000000 -0.187500000000000 0.023437500000000 0.062500000000000 -0.062500000000000 0.312500000000000 0.023437500000000 -0.375000000000000 0.375000000000000 -0.125000000000000 0.023437500000000 0.250000000000000 0.250000000000000 0.125000000000000 0.023437500000000 -0.437500000000000 0.437500000000000 -0.062500000000000 0.023437500000000 Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.300000000 2.300000000 2.300000000 2 2.300000000 -2.300000000 2.300000000 3 2.300000000 2.300000000 -2.300000000 Reciprocal 1 0.000000000 0.217391304 0.217391304 2 0.217391304 0.000000000 0.217391304 3 0.217391304 0.217391304 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.350000000 2.350000000 2.350000000 2 2.350000000 -2.350000000 2.350000000 3 2.350000000 2.350000000 -2.350000000 Reciprocal 1 0.000000000 0.212765957 0.212765957 2 0.212765957 0.000000000 0.212765957 3 0.212765957 0.212765957 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.400000000 2.400000000 2.400000000 2 2.400000000 -2.400000000 2.400000000 3 2.400000000 2.400000000 -2.400000000 Reciprocal 1 0.000000000 0.208333333 0.208333333 2 0.208333333 0.000000000 0.208333333 3 0.208333333 0.208333333 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.450000000 2.450000000 2.450000000 2 2.450000000 -2.450000000 2.450000000 3 2.450000000 2.450000000 -2.450000000 Reciprocal 1 0.000000000 0.204081633 0.204081633 2 0.204081633 0.000000000 0.204081633 3 0.204081633 0.204081633 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.500000000 2.500000000 2.500000000 2 2.500000000 -2.500000000 2.500000000 3 2.500000000 2.500000000 -2.500000000 Reciprocal 1 0.000000000 0.200000000 0.200000000 2 0.200000000 0.000000000 0.200000000 3 0.200000000 0.200000000 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.550000000 2.550000000 2.550000000 2 2.550000000 -2.550000000 2.550000000 3 2.550000000 2.550000000 -2.550000000 Reciprocal 1 0.000000000 0.196078431 0.196078431 2 0.196078431 0.000000000 0.196078431 3 0.196078431 0.196078431 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.600000000 2.600000000 2.600000000 2 2.600000000 -2.600000000 2.600000000 3 2.600000000 2.600000000 -2.600000000 Reciprocal 1 0.000000000 0.192307692 0.192307692 2 0.192307692 0.000000000 0.192307692 3 0.192307692 0.192307692 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.650000000 2.650000000 2.650000000 2 2.650000000 -2.650000000 2.650000000 3 2.650000000 2.650000000 -2.650000000 Reciprocal 1 0.000000000 0.188679245 0.188679245 2 0.188679245 0.000000000 0.188679245 3 0.188679245 0.188679245 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.700000000 2.700000000 2.700000000 2 2.700000000 -2.700000000 2.700000000 3 2.700000000 2.700000000 -2.700000000 Reciprocal 1 0.000000000 0.185185185 0.185185185 2 0.185185185 0.000000000 0.185185185 3 0.185185185 0.185185185 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.750000000 2.750000000 2.750000000 2 2.750000000 -2.750000000 2.750000000 3 2.750000000 2.750000000 -2.750000000 Reciprocal 1 0.000000000 0.181818182 0.181818182 2 0.181818182 0.000000000 0.181818182 3 0.181818182 0.181818182 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.800000000 2.800000000 2.800000000 2 2.800000000 -2.800000000 2.800000000 3 2.800000000 2.800000000 -2.800000000 Reciprocal 1 0.000000000 0.178571429 0.178571429 2 0.178571429 0.000000000 0.178571429 3 0.178571429 0.178571429 0.000000000 Secular equation size = 9 8. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.850000000 2.850000000 2.850000000 2 2.850000000 -2.850000000 2.850000000 3 2.850000000 2.850000000 -2.850000000 Reciprocal 1 0.000000000 0.175438596 0.175438596 2 0.175438596 0.000000000 0.175438596 3 0.175438596 0.175438596 0.000000000 Secular equation size = 9 8. electrons in the calculation