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 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 4.500000000 0.000000000 0.000000000 2 0.000000000 4.500000000 0.000000000 3 0.000000000 0.000000000 4.500000000 Reciprocal 1 0.222222222 0.000000000 0.000000000 2 0.000000000 0.222222222 0.000000000 3 0.000000000 0.000000000 0.222222222 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation VOLUME OF THE UNIT CELL= 91.12500000 PRIMITIVE VECTORS OF THE DIRECT LATTICE: 4.500000 0.000000 0.000000 0.000000 4.500000 0.000000 0.000000 0.000000 4.500000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: 1.396263 0.000000 0.000000 0.000000 1.396263 0.000000 0.000000 0.000000 1.396263 RECIPROCAL SPACE METRIC: 0.19495515E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.19495515E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.19495515E+01 ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES THERE ARE 48 SPACE GROUP OPERATIONS THE POINT GROUP IS Pm(-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 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 3 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 4 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 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 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 7 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 8 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 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 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 11 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 12 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 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 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 15 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 16 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 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 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 19 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 20 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 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 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 23 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 24 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 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 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 27 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 28 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 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 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 31 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 32 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 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 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 35 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 36 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 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 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 39 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 40 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 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 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 43 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 44 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 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 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 47 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 48 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 THERE ARE 48 SPACE GROUP OPERATIONS THE POINT GROUP IS Pm(-3)m THE K-POINT GENERATOR IS INVOKED: LSPEC=F .T. MEANS SPECIAL K-POINTS ARE GENERATED .F. MEANS UNIFORM K-POINT MESH GENERATED BRILLOUIN ZONE DIVISIONS: KDIV1,KDIV2,KDIV3= 8 8 8 KPST,KPEND= 0 0 BCC LATTICE IN KPTGEN BCC LATTICE IN KPTGEN ALAT= 5.66964472 ALAT= 5.66964472 NUMBER OF K-POINTS= 35 BVEC CORD WT CARTESIAN CORD 35 0.000000000000000 0.000000000000000 0.000000000000000 0.001953125000000 0.000000000000000 -0.198425131496025 0.000000000000000 0.011718750000000 0.206299474015900 0.000000000000000 0.000000000000000 0.005859375000000 0.198425131496025 0.000000000000000 0.198425131496025 0.023437500000000 -0.198425131496025 0.000000000000000 -0.206299474015900 0.023437500000000 -0.206299474015900 -0.206299474015900 0.000000000000000 0.005859375000000 0.198425131496025 0.198425131496025 -0.198425131496025 0.015625000000000 0.206299474015900 -0.198425131496025 -0.198425131496025 0.023437500000000 -0.206299474015900 0.198425131496025 0.206299474015900 0.011718750000000 -0.206299474015900 -0.206299474015900 0.206299474015900 0.001953125000000 -0.396850262992050 0.000000000000000 0.000000000000000 0.011718750000000 0.404724605511925 0.000000000000000 0.000000000000000 0.011718750000000 -0.198425131496025 0.000000000000000 0.396850262992050 0.046875000000000 0.206299474015900 0.396850262992050 0.000000000000000 0.023437500000000 0.404724605511925 -0.198425131496025 0.000000000000000 0.046875000000000 -0.404724605511925 0.000000000000000 0.206299474015900 0.023437500000000 0.198425131496025 0.396850262992050 0.198425131496025 0.046875000000000 -0.198425131496025 0.206299474015900 0.396850262992050 0.046875000000000 0.404724605511925 0.198425131496025 0.198425131496025 0.046875000000000 0.206299474015900 0.396850262992050 -0.206299474015900 0.011718750000000 0.404724605511925 0.198425131496025 0.206299474015900 0.046875000000000 -0.206299474015900 -0.206299474015900 -0.404724605511925 0.011718750000000 0.396850262992050 -0.396850262992050 0.000000000000000 0.023437500000000 0.396850262992050 0.404724605511925 0.000000000000000 0.046875000000000 0.404724605511925 0.000000000000000 -0.404724605511925 0.023437500000000 0.396850262992050 -0.396850262992050 0.198425131496025 0.046875000000000 0.396850262992050 -0.396850262992050 0.206299474015900 0.023437500000000 -0.198425131496025 0.404724605511925 -0.396850262992050 0.093750000000000 0.396850262992050 0.404724605511925 -0.206299474015900 0.046875000000000 -0.198425131496025 0.404724605511925 0.404724605511925 0.046875000000000 0.404724605511925 0.404724605511925 -0.206299474015900 0.023437500000000 0.396850262992050 -0.396850262992050 0.396850262992050 0.015625000000000 0.396850262992050 -0.396850262992050 0.404724605511925 0.046875000000000 0.396850262992050 0.404724605511925 -0.404724605511925 0.046875000000000 0.404724605511925 0.404724605511925 -0.404724605511925 0.015625000000000 Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 4.600000000 0.000000000 0.000000000 2 0.000000000 4.600000000 0.000000000 3 0.000000000 0.000000000 4.600000000 Reciprocal 1 0.217391304 0.000000000 0.000000000 2 0.000000000 0.217391304 0.000000000 3 0.000000000 0.000000000 0.217391304 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 4.700000000 0.000000000 0.000000000 2 0.000000000 4.700000000 0.000000000 3 0.000000000 0.000000000 4.700000000 Reciprocal 1 0.212765957 0.000000000 0.000000000 2 0.000000000 0.212765957 0.000000000 3 0.000000000 0.000000000 0.212765957 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 4.800000000 0.000000000 0.000000000 2 0.000000000 4.800000000 0.000000000 3 0.000000000 0.000000000 4.800000000 Reciprocal 1 0.208333333 0.000000000 0.000000000 2 0.000000000 0.208333333 0.000000000 3 0.000000000 0.000000000 0.208333333 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 4.900000000 0.000000000 0.000000000 2 0.000000000 4.900000000 0.000000000 3 0.000000000 0.000000000 4.900000000 Reciprocal 1 0.204081633 0.000000000 0.000000000 2 0.000000000 0.204081633 0.000000000 3 0.000000000 0.000000000 0.204081633 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.000000000 0.000000000 0.000000000 2 0.000000000 5.000000000 0.000000000 3 0.000000000 0.000000000 5.000000000 Reciprocal 1 0.200000000 0.000000000 0.000000000 2 0.000000000 0.200000000 0.000000000 3 0.000000000 0.000000000 0.200000000 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.100000000 0.000000000 0.000000000 2 0.000000000 5.100000000 0.000000000 3 0.000000000 0.000000000 5.100000000 Reciprocal 1 0.196078431 0.000000000 0.000000000 2 0.000000000 0.196078431 0.000000000 3 0.000000000 0.000000000 0.196078431 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.200000000 0.000000000 0.000000000 2 0.000000000 5.200000000 0.000000000 3 0.000000000 0.000000000 5.200000000 Reciprocal 1 0.192307692 0.000000000 0.000000000 2 0.000000000 0.192307692 0.000000000 3 0.000000000 0.000000000 0.192307692 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.300000000 0.000000000 0.000000000 2 0.000000000 5.300000000 0.000000000 3 0.000000000 0.000000000 5.300000000 Reciprocal 1 0.188679245 0.000000000 0.000000000 2 0.000000000 0.188679245 0.000000000 3 0.000000000 0.000000000 0.188679245 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.400000000 0.000000000 0.000000000 2 0.000000000 5.400000000 0.000000000 3 0.000000000 0.000000000 5.400000000 Reciprocal 1 0.185185185 0.000000000 0.000000000 2 0.000000000 0.185185185 0.000000000 3 0.000000000 0.000000000 0.185185185 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.500000000 0.000000000 0.000000000 2 0.000000000 5.500000000 0.000000000 3 0.000000000 0.000000000 5.500000000 Reciprocal 1 0.181818182 0.000000000 0.000000000 2 0.000000000 0.181818182 0.000000000 3 0.000000000 0.000000000 0.181818182 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.600000000 0.000000000 0.000000000 2 0.000000000 5.600000000 0.000000000 3 0.000000000 0.000000000 5.600000000 Reciprocal 1 0.178571429 0.000000000 0.000000000 2 0.000000000 0.178571429 0.000000000 3 0.000000000 0.000000000 0.178571429 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation Lattice type 4 Elastic strain field 0 2 atoms in the calculation Primitive 1 5.700000000 0.000000000 0.000000000 2 0.000000000 5.700000000 0.000000000 3 0.000000000 0.000000000 5.700000000 Reciprocal 1 0.175438596 0.000000000 0.000000000 2 0.000000000 0.175438596 0.000000000 3 0.000000000 0.000000000 0.175438596 Atom 1 is spin up Atom 2 is spin down Secular equation size = 18 16. electrons in the calculation