Non-Orthogonal Basis Functions Spin-restricted calculation Palladium -- Shortened interaction distance Cutoff parameters: 1 10.50000 .50000 Atomic weight of species 1 is 106.4 Atom 1 has 10. electrons Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.400000000 3.400000000 2 3.400000000 .000000000 3.400000000 3 3.400000000 3.400000000 .000000000 Reciprocal 1 -.147058824 .147058824 .147058824 2 .147058824 -.147058824 .147058824 3 .147058824 .147058824 -.147058824 Secular equation size = 9 10. electrons in the calculation VOLUME OF THE UNIT CELL= 78.60800000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: PRIMITIVE VECTORS OF THE DIRECT LATTICE: .000000 3.400000 3.400000 3.400000 .000000 3.400000 3.400000 3.400000 .000000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: -.923998 .923998 .923998 .923998 -.923998 .923998 .923998 .923998 -.923998 RECIPROCAL SPACE METRIC: .25613160E+01 -.85377201E+00 -.85377201E+00 -.85377201E+00 .25613160E+01 -.85377201E+00 -.85377201E+00 -.85377201E+00 .25613160E+01 ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES THERE ARE 48 SPACE GROUP OPERATIONS THE POINT GROUP IS Fm(-3)m OPER. NO. NON-PRIMITIVE TRANSLATION CARTESIAN ROTATION MATRIX RECIPROCAL-LATTICE-COOR. ROTATION MATRIX 1 .0000 .0000 .0000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 2 .0000 .0000 .0000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 -1.00000 1.00000 .00000 3 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 -1.00000 .00000 4 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 5 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 1.00000 .00000 .00000 1.00000 .00000 .00000 6 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 -1.00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 7 .0000 .0000 .0000 .00000 -1.00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 .00000 1.00000 -1.00000 8 .0000 .0000 .0000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 -1.00000 1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 9 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 .00000 1.00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 10 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 -1.00000 11 .0000 .0000 .0000 .00000 .00000 -1.00000 -1.00000 1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 12 .0000 .0000 .0000 .00000 .00000 -1.00000 1.00000 -1.00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 13 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 14 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 1.00000 -1.00000 1.00000 .00000 15 .0000 .0000 .0000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 1.00000 -1.00000 .00000 16 .0000 .0000 .0000 .00000 1.00000 .00000 -1.00000 .00000 1.00000 1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 17 .0000 .0000 .0000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 18 .0000 .0000 .0000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 19 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 1.00000 20 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 1.00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 21 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 22 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 1.00000 1.00000 .00000 .00000 .00000 -1.00000 1.00000 23 .0000 .0000 .0000 .00000 .00000 1.00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 24 .0000 .0000 .0000 .00000 .00000 1.00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 25 .0000 .0000 .0000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 26 .0000 .0000 .0000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 1.00000 -1.00000 .00000 27 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 1.00000 .00000 28 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 29 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 30 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 1.00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 31 .0000 .0000 .0000 .00000 1.00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 1.00000 .00000 .00000 .00000 -1.00000 1.00000 32 .0000 .0000 .0000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 1.00000 -1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 33 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 34 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 .00000 1.00000 1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 1.00000 35 .0000 .0000 .0000 .00000 .00000 1.00000 1.00000 -1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 36 .0000 .0000 .0000 .00000 .00000 1.00000 -1.00000 1.00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 37 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 38 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 -1.00000 1.00000 -1.00000 .00000 39 .0000 .0000 .0000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 -1.00000 1.00000 .00000 40 .0000 .0000 .0000 .00000 -1.00000 .00000 1.00000 .00000 -1.00000 -1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 41 .0000 .0000 .0000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 42 .0000 .0000 .0000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 43 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 -1.00000 44 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 -1.00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 45 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 46 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 -1.00000 -1.00000 .00000 .00000 .00000 1.00000 -1.00000 47 .0000 .0000 .0000 .00000 .00000 -1.00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 48 .0000 .0000 .0000 .00000 .00000 -1.00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 THERE ARE 48 SPACE GROUP OPERATIONS THE POINT GROUP IS Fm(-3)m NUMBER OF K-POINTS= 85 BVEC CORD WT CARTESIAN CORD 85 .000000000000000 .000000000000000 .000000000000000 .000488281250000 .500000000000000 .500000000000000 .000000000000000 .001464843750000 .500000000000000 .500000000000000 .500000000000000 .001953125000000 .500000000000000 .750000000000000 .250000000000000 .002929687500000 .125000000000000 .125000000000000 .125000000000000 .003906250000000 .250000000000000 .250000000000000 .250000000000000 .003906250000000 .375000000000000 .375000000000000 .375000000000000 .003906250000000 .062500000000000 .062500000000000 .000000000000000 .002929687500000 .125000000000000 .125000000000000 .000000000000000 .002929687500000 .187500000000000 .187500000000000 .000000000000000 .002929687500000 .250000000000000 .250000000000000 .000000000000000 .002929687500000 .312500000000000 .312500000000000 .000000000000000 .002929687500000 .375000000000000 .375000000000000 .000000000000000 .002929687500000 .437500000000000 .437500000000000 .000000000000000 .002929687500000 .375000000000000 .375000000000000 .750000000000000 .005859375000000 .062500000000000 .062500000000000 .125000000000000 .005859375000000 .125000000000000 .125000000000000 .250000000000000 .005859375000000 .187500000000000 .187500000000000 .375000000000000 .005859375000000 .250000000000000 .250000000000000 .500000000000000 .005859375000000 .312500000000000 .312500000000000 .625000000000000 .005859375000000 .437500000000000 .437500000000000 -.125000000000000 .005859375000000 .437500000000000 .437500000000000 -.375000000000000 .011718750000000 .687500000000000 .500000000000000 .312500000000000 .011718750000000 .625000000000000 .500000000000000 .375000000000000 .011718750000000 .562500000000000 .500000000000000 .437500000000000 .011718750000000 .500000000000000 .062500000000000 -.437500000000000 .005859375000000 .500000000000000 .187500000000000 -.312500000000000 .005859375000000 .500000000000000 .125000000000000 -.375000000000000 .005859375000000 -.062500000000000 -.437500000000000 -.500000000000000 .011718750000000 -.125000000000000 -.375000000000000 -.500000000000000 .011718750000000 -.187500000000000 -.312500000000000 -.500000000000000 .011718750000000 .187500000000000 .187500000000000 .125000000000000 .011718750000000 .250000000000000 .250000000000000 .125000000000000 .011718750000000 .312500000000000 .312500000000000 .125000000000000 .011718750000000 .375000000000000 .375000000000000 .125000000000000 .011718750000000 .437500000000000 .437500000000000 .125000000000000 .011718750000000 .500000000000000 .500000000000000 .125000000000000 .011718750000000 .250000000000000 .187500000000000 .187500000000000 .011718750000000 .312500000000000 .250000000000000 .187500000000000 .023437500000000 .375000000000000 .312500000000000 .187500000000000 .023437500000000 .437500000000000 .375000000000000 .187500000000000 .023437500000000 .500000000000000 .437500000000000 .187500000000000 .023437500000000 .562500000000000 .500000000000000 .187500000000000 .023437500000000 -.375000000000000 -.437500000000000 .187500000000000 .011718750000000 .125000000000000 .062500000000000 .187500000000000 .011718750000000 .375000000000000 .250000000000000 .250000000000000 .011718750000000 .437500000000000 .312500000000000 .250000000000000 .023437500000000 .500000000000000 .375000000000000 .250000000000000 .023437500000000 .562500000000000 .437500000000000 .250000000000000 .023437500000000 .625000000000000 .500000000000000 .250000000000000 .023437500000000 -.312500000000000 -.437500000000000 -.750000000000000 .011718750000000 .187500000000000 .062500000000000 .250000000000000 .011718750000000 .500000000000000 .312500000000000 .312500000000000 .011718750000000 .562500000000000 .375000000000000 .312500000000000 .023437500000000 .625000000000000 .437500000000000 .312500000000000 .023437500000000 -.250000000000000 -.437500000000000 -.687500000000000 .011718750000000 .250000000000000 .062500000000000 .312500000000000 .011718750000000 .625000000000000 .375000000000000 .375000000000000 .011718750000000 -.312500000000000 -.562500000000000 -.625000000000000 .023437500000000 -.187500000000000 -.437500000000000 -.625000000000000 .011718750000000 .312500000000000 .062500000000000 .375000000000000 .011718750000000 -.250000000000000 -.562500000000000 -.562500000000000 .011718750000000 -.125000000000000 -.437500000000000 -.562500000000000 .011718750000000 .375000000000000 .062500000000000 .437500000000000 .011718750000000 .312500000000000 .312500000000000 .250000000000000 .011718750000000 .375000000000000 .375000000000000 .250000000000000 .011718750000000 .437500000000000 .437500000000000 .250000000000000 .011718750000000 .500000000000000 .500000000000000 .250000000000000 .011718750000000 .375000000000000 .312500000000000 .312500000000000 .011718750000000 .437500000000000 .375000000000000 .312500000000000 .023437500000000 .500000000000000 .437500000000000 .312500000000000 .023437500000000 .562500000000000 .500000000000000 .312500000000000 .023437500000000 -.312500000000000 -.375000000000000 -.687500000000000 .011718750000000 .187500000000000 .125000000000000 .312500000000000 .011718750000000 .500000000000000 .375000000000000 .375000000000000 .011718750000000 .562500000000000 .437500000000000 .375000000000000 .023437500000000 -.250000000000000 -.375000000000000 -.625000000000000 .011718750000000 .250000000000000 .125000000000000 .375000000000000 .011718750000000 -.187500000000000 -.375000000000000 -.562500000000000 .011718750000000 .312500000000000 .125000000000000 .437500000000000 .011718750000000 .437500000000000 .437500000000000 .375000000000000 .011718750000000 .500000000000000 .500000000000000 .375000000000000 .011718750000000 .500000000000000 .437500000000000 .437500000000000 .011718750000000 -.250000000000000 -.312500000000000 -.562500000000000 .011718750000000 .250000000000000 .187500000000000 .437500000000000 .011718750000000 Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.450000000 3.450000000 2 3.450000000 .000000000 3.450000000 3 3.450000000 3.450000000 .000000000 Reciprocal 1 -.144927536 .144927536 .144927536 2 .144927536 -.144927536 .144927536 3 .144927536 .144927536 -.144927536 Secular equation size = 9 10. electrons in the calculation Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.500000000 3.500000000 2 3.500000000 .000000000 3.500000000 3 3.500000000 3.500000000 .000000000 Reciprocal 1 -.142857143 .142857143 .142857143 2 .142857143 -.142857143 .142857143 3 .142857143 .142857143 -.142857143 Secular equation size = 9 10. electrons in the calculation Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.550000000 3.550000000 2 3.550000000 .000000000 3.550000000 3 3.550000000 3.550000000 .000000000 Reciprocal 1 -.140845070 .140845070 .140845070 2 .140845070 -.140845070 .140845070 3 .140845070 .140845070 -.140845070 Secular equation size = 9 10. electrons in the calculation Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.600000000 3.600000000 2 3.600000000 .000000000 3.600000000 3 3.600000000 3.600000000 .000000000 Reciprocal 1 -.138888889 .138888889 .138888889 2 .138888889 -.138888889 .138888889 3 .138888889 .138888889 -.138888889 Secular equation size = 9 10. electrons in the calculation Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.650000000 3.650000000 2 3.650000000 .000000000 3.650000000 3 3.650000000 3.650000000 .000000000 Reciprocal 1 -.136986301 .136986301 .136986301 2 .136986301 -.136986301 .136986301 3 .136986301 .136986301 -.136986301 Secular equation size = 9 10. electrons in the calculation Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.700000000 3.700000000 2 3.700000000 .000000000 3.700000000 3 3.700000000 3.700000000 .000000000 Reciprocal 1 -.135135135 .135135135 .135135135 2 .135135135 -.135135135 .135135135 3 .135135135 .135135135 -.135135135 Secular equation size = 9 10. electrons in the calculation Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.750000000 3.750000000 2 3.750000000 .000000000 3.750000000 3 3.750000000 3.750000000 .000000000 Reciprocal 1 -.133333333 .133333333 .133333333 2 .133333333 -.133333333 .133333333 3 .133333333 .133333333 -.133333333 Secular equation size = 9 10. electrons in the calculation Lattice type 1 Elastic strain field 0 1 atoms in the calculation Primitive 1 .000000000 3.800000000 3.800000000 2 3.800000000 .000000000 3.800000000 3 3.800000000 3.800000000 .000000000 Reciprocal 1 -.131578947 .131578947 .131578947 2 .131578947 -.131578947 .131578947 3 .131578947 .131578947 -.131578947 Secular equation size = 9 10. 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 .000000000 .188679245 .188679245 2 .188679245 .000000000 .188679245 3 .188679245 .188679245 .000000000 Secular equation size = 9 10. electrons in the calculation VOLUME OF THE UNIT CELL= 74.43850000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: PRIMITIVE VECTORS OF THE DIRECT LATTICE: -2.650000 2.650000 2.650000 2.650000 -2.650000 2.650000 2.650000 2.650000 -2.650000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: .000000 1.185507 1.185507 1.185507 .000000 1.185507 1.185507 1.185507 .000000 RECIPROCAL SPACE METRIC: .28108521E+01 .14054260E+01 .14054260E+01 .14054260E+01 .28108521E+01 .14054260E+01 .14054260E+01 .14054260E+01 .28108521E+01 ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES 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 .0000 .0000 .0000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 2 .0000 .0000 .0000 1.00000 .00000 .00000 -1.00000 -1.00000 -1.00000 .00000 -1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 3 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 -1.00000 -1.00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 4 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 -1.00000 -1.00000 -1.00000 5 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 1.00000 .00000 .00000 1.00000 .00000 .00000 6 .0000 .0000 .0000 .00000 1.00000 .00000 -1.00000 -1.00000 -1.00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 1.00000 7 .0000 .0000 .0000 .00000 -1.00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 .00000 .00000 .00000 1.00000 .00000 8 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 1.00000 .00000 .00000 -1.00000 -1.00000 -1.00000 9 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 .00000 1.00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 10 .0000 .0000 .0000 .00000 .00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 11 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 1.00000 .00000 1.00000 .00000 .00000 -1.00000 -1.00000 -1.00000 .00000 -1.00000 .00000 .00000 .00000 1.00000 12 .0000 .0000 .0000 .00000 .00000 -1.00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 1.00000 .00000 -1.00000 -1.00000 -1.00000 13 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 14 .0000 .0000 .0000 .00000 -1.00000 .00000 1.00000 1.00000 1.00000 1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 15 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 1.00000 1.00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 16 .0000 .0000 .0000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 1.00000 1.00000 17 .0000 .0000 .0000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 18 .0000 .0000 .0000 -1.00000 .00000 .00000 1.00000 1.00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 -1.00000 19 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 1.00000 1.00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 20 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 1.00000 1.00000 1.00000 21 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 22 .0000 .0000 .0000 .00000 .00000 -1.00000 1.00000 1.00000 1.00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 -1.00000 .00000 23 .0000 .0000 .0000 .00000 .00000 1.00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 1.00000 1.00000 1.00000 1.00000 .00000 .00000 .00000 .00000 -1.00000 24 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 1.00000 1.00000 1.00000 25 .0000 .0000 .0000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 26 .0000 .0000 .0000 -1.00000 .00000 .00000 1.00000 1.00000 1.00000 .00000 1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 27 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 1.00000 1.00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 28 .0000 .0000 .0000 1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 1.00000 1.00000 1.00000 29 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 30 .0000 .0000 .0000 .00000 -1.00000 .00000 1.00000 1.00000 1.00000 .00000 .00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 -1.00000 31 .0000 .0000 .0000 .00000 1.00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 1.00000 1.00000 1.00000 1.00000 .00000 .00000 .00000 -1.00000 .00000 32 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 1.00000 1.00000 1.00000 33 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 34 .0000 .0000 .0000 .00000 .00000 -1.00000 1.00000 1.00000 1.00000 1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 35 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 1.00000 1.00000 1.00000 .00000 1.00000 .00000 .00000 .00000 -1.00000 36 .0000 .0000 .0000 .00000 .00000 1.00000 -1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 1.00000 1.00000 1.00000 37 .0000 .0000 .0000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 38 .0000 .0000 .0000 .00000 1.00000 .00000 -1.00000 -1.00000 -1.00000 -1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 39 .0000 .0000 .0000 .00000 -1.00000 .00000 .00000 .00000 1.00000 1.00000 .00000 .00000 -1.00000 -1.00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 40 .0000 .0000 .0000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 -1.00000 -1.00000 41 .0000 .0000 .0000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 42 .0000 .0000 .0000 1.00000 .00000 .00000 -1.00000 -1.00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 1.00000 43 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 .00000 1.00000 -1.00000 -1.00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 44 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 -1.00000 1.00000 .00000 .00000 .00000 1.00000 .00000 -1.00000 -1.00000 -1.00000 45 .0000 .0000 .0000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 46 .0000 .0000 .0000 .00000 .00000 1.00000 -1.00000 -1.00000 -1.00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 1.00000 .00000 47 .0000 .0000 .0000 .00000 .00000 -1.00000 1.00000 .00000 .00000 .00000 1.00000 .00000 -1.00000 -1.00000 -1.00000 -1.00000 .00000 .00000 .00000 .00000 1.00000 48 .0000 .0000 .0000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 1.00000 1.00000 .00000 .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 .000000000000000 .000000000000000 .000000000000000 .000976562500000 .500000000000000 .500000000000000 -.500000000000000 .000976562500000 .250000000000000 .250000000000000 .250000000000000 .001953125000000 .062500000000000 .062500000000000 .062500000000000 .007812500000000 .125000000000000 .125000000000000 .125000000000000 .007812500000000 .187500000000000 .187500000000000 .187500000000000 .007812500000000 .312500000000000 .312500000000000 .062500000000000 .007812500000000 .375000000000000 .375000000000000 -.125000000000000 .007812500000000 .437500000000000 .437500000000000 -.312500000000000 .007812500000000 .062500000000000 .062500000000000 -.062500000000000 .005859375000000 .125000000000000 .125000000000000 -.125000000000000 .005859375000000 .187500000000000 .187500000000000 -.187500000000000 .005859375000000 .250000000000000 .250000000000000 -.250000000000000 .005859375000000 .312500000000000 .312500000000000 -.312500000000000 .005859375000000 .375000000000000 .375000000000000 -.375000000000000 .005859375000000 .437500000000000 .437500000000000 -.437500000000000 .005859375000000 .000000000000000 .000000000000000 .500000000000000 .005859375000000 .000000000000000 .000000000000000 .125000000000000 .011718750000000 .000000000000000 .000000000000000 .250000000000000 .011718750000000 .000000000000000 .000000000000000 .375000000000000 .011718750000000 -.562500000000000 .062500000000000 .062500000000000 .011718750000000 -.625000000000000 .125000000000000 .125000000000000 .011718750000000 -.687500000000000 .187500000000000 .187500000000000 .011718750000000 -.500000000000000 .500000000000000 -.125000000000000 .011718750000000 -.500000000000000 .500000000000000 -.250000000000000 .011718750000000 -.500000000000000 .500000000000000 -.375000000000000 .011718750000000 .125000000000000 .125000000000000 .000000000000000 .023437500000000 .187500000000000 .187500000000000 -.062500000000000 .023437500000000 .250000000000000 .250000000000000 -.125000000000000 .023437500000000 .312500000000000 .312500000000000 -.187500000000000 .023437500000000 .375000000000000 .375000000000000 -.250000000000000 .023437500000000 .187500000000000 .062500000000000 .062500000000000 .023437500000000 .250000000000000 .125000000000000 .000000000000000 .046875000000000 .312500000000000 .187500000000000 -.062500000000000 .046875000000000 .375000000000000 .250000000000000 -.125000000000000 .046875000000000 .437500000000000 .312500000000000 -.187500000000000 .023437500000000 -.437500000000000 .437500000000000 -.312500000000000 .023437500000000 .062500000000000 -.062500000000000 .187500000000000 .023437500000000 .312500000000000 .062500000000000 .062500000000000 .023437500000000 .375000000000000 .125000000000000 .000000000000000 .046875000000000 -.562500000000000 .187500000000000 -.062500000000000 .023437500000000 -.375000000000000 .375000000000000 -.250000000000000 .023437500000000 .125000000000000 -.125000000000000 .250000000000000 .023437500000000 -.312500000000000 .312500000000000 -.187500000000000 .023437500000000 .187500000000000 .187500000000000 .062500000000000 .023437500000000 .250000000000000 .250000000000000 .000000000000000 .023437500000000 .312500000000000 .312500000000000 -.062500000000000 .023437500000000 .250000000000000 .125000000000000 .125000000000000 .023437500000000 .312500000000000 .187500000000000 .062500000000000 .046875000000000 -.625000000000000 .250000000000000 .000000000000000 .023437500000000 -.437500000000000 .437500000000000 -.187500000000000 .023437500000000 .062500000000000 -.062500000000000 .312500000000000 .023437500000000 -.375000000000000 .375000000000000 -.125000000000000 .023437500000000 .250000000000000 .250000000000000 .125000000000000 .023437500000000 -.437500000000000 .437500000000000 -.062500000000000 .023437500000000 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 .000000000 .185185185 .185185185 2 .185185185 .000000000 .185185185 3 .185185185 .185185185 .000000000 Secular equation size = 9 10. 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 .000000000 .181818182 .181818182 2 .181818182 .000000000 .181818182 3 .181818182 .181818182 .000000000 Secular equation size = 9 10. 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 .000000000 .178571429 .178571429 2 .178571429 .000000000 .178571429 3 .178571429 .178571429 .000000000 Secular equation size = 9 10. 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 .000000000 .175438596 .175438596 2 .175438596 .000000000 .175438596 3 .175438596 .175438596 .000000000 Secular equation size = 9 10. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.900000000 2.900000000 2.900000000 2 2.900000000 -2.900000000 2.900000000 3 2.900000000 2.900000000 -2.900000000 Reciprocal 1 .000000000 .172413793 .172413793 2 .172413793 .000000000 .172413793 3 .172413793 .172413793 .000000000 Secular equation size = 9 10. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -2.950000000 2.950000000 2.950000000 2 2.950000000 -2.950000000 2.950000000 3 2.950000000 2.950000000 -2.950000000 Reciprocal 1 .000000000 .169491525 .169491525 2 .169491525 .000000000 .169491525 3 .169491525 .169491525 .000000000 Secular equation size = 9 10. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -3.000000000 3.000000000 3.000000000 2 3.000000000 -3.000000000 3.000000000 3 3.000000000 3.000000000 -3.000000000 Reciprocal 1 .000000000 .166666667 .166666667 2 .166666667 .000000000 .166666667 3 .166666667 .166666667 .000000000 Secular equation size = 9 10. electrons in the calculation Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -3.050000000 3.050000000 3.050000000 2 3.050000000 -3.050000000 3.050000000 3 3.050000000 3.050000000 -3.050000000 Reciprocal 1 .000000000 .163934426 .163934426 2 .163934426 .000000000 .163934426 3 .163934426 .163934426 .000000000 Secular equation size = 9 10. electrons in the calculation