Non-Orthogonal Basis Functions Spin-restricted calculation Copper-Gold Cutoff parameters: 1 16.50000 .50000 2 16.50000 .50000 3 16.50000 .50000 Atomic weight of species 1 is 63.5400000000000 Atom 1 has 11.0000000000000 electrons Atomic weight of species 2 is 196.967000000000 Atom 2 has 11.0000000000000 electrons Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 8.400000000 .000000000 .000000000 2 .000000000 8.400000000 .000000000 3 .000000000 .000000000 8.400000000 Reciprocal 1 .119047619 .000000000 .000000000 2 .000000000 .119047619 .000000000 3 .000000000 .000000000 .119047619 Secular equation size = 72 88.0000000000000 electrons in the calculation VOLUME OF THE UNIT CELL= 592.70400000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: PRIMITIVE VECTORS OF THE DIRECT LATTICE: 8.400000 .000000 .000000 .000000 8.400000 .000000 .000000 .000000 8.400000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: .747998 .000000 .000000 .000000 .747998 .000000 .000000 .000000 .747998 RECIPROCAL SPACE METRIC: 0.55950138D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.55950138D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.55950138D+00 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 Pm(-3)n 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 .00000 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 3 .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 4 .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 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 .00000 .00000 -1.00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 7 .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 8 .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 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 -1.00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 11 .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 12 .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 13 .5000 .5000 .5000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 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1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 21 .5000 .5000 .5000 .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 .5000 .5000 .5000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 23 .5000 .5000 .5000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 24 .5000 .5000 .5000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .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 .00000 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 27 .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 28 .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 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 .00000 .00000 1.00000 1.00000 .00000 .00000 1.00000 .00000 .00000 31 .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 32 .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 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 1.00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 35 .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 36 .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 37 .5000 .5000 .5000 .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 .5000 .5000 .5000 .00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 39 .5000 .5000 .5000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 40 .5000 .5000 .5000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 41 .5000 .5000 .5000 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 .5000 .5000 .5000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 43 .5000 .5000 .5000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 44 .5000 .5000 .5000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 45 .5000 .5000 .5000 .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 .5000 .5000 .5000 .00000 .00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 47 .5000 .5000 .5000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 .00000 48 .5000 .5000 .5000 .00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 -1.00000 .00000 .00000 -1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 THERE ARE 48 SPACE GROUP OPERATIONS THE POINT GROUP IS Pm(-3)n NUMBER OF K-POINTS= 84 BVEC CORD WT CARTESIAN CORD 84 .000000000000000 .000000000000000 .000000000000000 .000578703703704 .500000000000000 .000000000000000 .000000000000000 .001736111111111 .500000000000000 .500000000000000 .000000000000000 .001736111111111 .500000000000000 .500000000000000 .500000000000000 .000578703703704 .416666666666667 .416666666666667 .416666666666667 .004629629629630 .333333333333333 .333333333333333 .333333333333333 .004629629629630 .250000000000000 .250000000000000 .250000000000000 .004629629629630 .166666666666667 .166666666666667 .166666666666667 .004629629629630 .083333333333333 .083333333333333 .083333333333333 .004629629629630 .083333333333333 .083333333333333 .166666666666667 .013888888888889 .083333333333333 .083333333333333 .250000000000000 .013888888888889 .083333333333333 .083333333333333 .333333333333333 .013888888888889 .083333333333333 .083333333333333 .416666666666667 .013888888888889 .083333333333333 .083333333333333 -.500000000000000 .006944444444444 .083333333333333 .083333333333333 .000000000000000 .006944444444444 .083333333333333 .166666666666667 .166666666666667 .013888888888889 .083333333333333 .166666666666667 .250000000000000 .027777777777778 .083333333333333 .166666666666667 .333333333333333 .027777777777778 .083333333333333 .166666666666667 .416666666666667 .027777777777778 .083333333333333 .166666666666667 -.500000000000000 .013888888888889 .083333333333333 .166666666666667 .000000000000000 .013888888888889 .083333333333333 .250000000000000 .250000000000000 .013888888888889 .083333333333333 .250000000000000 .333333333333333 .027777777777778 .083333333333333 .250000000000000 .416666666666667 .027777777777778 .083333333333333 .250000000000000 -.500000000000000 .013888888888889 .083333333333333 .250000000000000 .000000000000000 .013888888888889 .083333333333333 .333333333333333 .333333333333333 .013888888888889 .083333333333333 .333333333333333 .416666666666667 .027777777777778 .083333333333333 .333333333333333 -.500000000000000 .013888888888889 .083333333333333 .333333333333333 .000000000000000 .013888888888889 .083333333333333 .416666666666667 .416666666666667 .013888888888889 .083333333333333 .416666666666667 -.500000000000000 .013888888888889 .083333333333333 .416666666666667 .000000000000000 .013888888888889 .083333333333333 -.500000000000000 -.500000000000000 .003472222222222 .083333333333333 -.500000000000000 .000000000000000 .006944444444444 .083333333333333 .000000000000000 .000000000000000 .003472222222222 .166666666666667 .166666666666667 .250000000000000 .013888888888889 .166666666666667 .166666666666667 .333333333333333 .013888888888889 .166666666666667 .166666666666667 .416666666666667 .013888888888889 .166666666666667 .166666666666667 -.500000000000000 .006944444444444 .166666666666667 .166666666666667 .000000000000000 .006944444444444 .166666666666667 .250000000000000 .250000000000000 .013888888888889 .166666666666667 .250000000000000 .333333333333333 .027777777777778 .166666666666667 .250000000000000 .416666666666667 .027777777777778 .166666666666667 .250000000000000 -.500000000000000 .013888888888889 .166666666666667 .250000000000000 .000000000000000 .013888888888889 .166666666666667 .333333333333333 .333333333333333 .013888888888889 .166666666666667 .333333333333333 .416666666666667 .027777777777778 .166666666666667 .333333333333333 -.500000000000000 .013888888888889 .166666666666667 .333333333333333 .000000000000000 .013888888888889 .166666666666667 .416666666666667 .416666666666667 .013888888888889 .166666666666667 .416666666666667 -.500000000000000 .013888888888889 .166666666666667 .416666666666667 .000000000000000 .013888888888889 .166666666666667 -.500000000000000 -.500000000000000 .003472222222222 .166666666666667 -.500000000000000 .000000000000000 .006944444444444 .166666666666667 .000000000000000 .000000000000000 .003472222222222 .250000000000000 .250000000000000 .333333333333333 .013888888888889 .250000000000000 .250000000000000 .416666666666667 .013888888888889 .250000000000000 .250000000000000 -.500000000000000 .006944444444444 .250000000000000 .250000000000000 .000000000000000 .006944444444444 .250000000000000 .333333333333333 .333333333333333 .013888888888889 .250000000000000 .333333333333333 .416666666666667 .027777777777778 .250000000000000 .333333333333333 -.500000000000000 .013888888888889 .250000000000000 .333333333333333 .000000000000000 .013888888888889 .250000000000000 .416666666666667 .416666666666667 .013888888888889 .250000000000000 .416666666666667 -.500000000000000 .013888888888889 .250000000000000 .416666666666667 .000000000000000 .013888888888889 .250000000000000 -.500000000000000 -.500000000000000 .003472222222222 .250000000000000 -.500000000000000 .000000000000000 .006944444444444 .250000000000000 .000000000000000 .000000000000000 .003472222222222 .333333333333333 .333333333333333 .416666666666667 .013888888888889 .333333333333333 .333333333333333 -.500000000000000 .006944444444444 .333333333333333 .333333333333333 .000000000000000 .006944444444444 .333333333333333 .416666666666667 .416666666666667 .013888888888889 .333333333333333 .416666666666667 -.500000000000000 .013888888888889 .333333333333333 .416666666666667 .000000000000000 .013888888888889 .333333333333333 -.500000000000000 -.500000000000000 .003472222222222 .333333333333333 -.500000000000000 .000000000000000 .006944444444444 .333333333333333 .000000000000000 .000000000000000 .003472222222222 .416666666666667 .416666666666667 -.500000000000000 .006944444444444 .416666666666667 .416666666666667 .000000000000000 .006944444444444 .416666666666667 -.500000000000000 -.500000000000000 .003472222222222 .416666666666667 -.500000000000000 .000000000000000 .006944444444444 .416666666666667 .000000000000000 .000000000000000 .003472222222222 Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 8.600000000 .000000000 .000000000 2 .000000000 8.600000000 .000000000 3 .000000000 .000000000 8.600000000 Reciprocal 1 .116279070 .000000000 .000000000 2 .000000000 .116279070 .000000000 3 .000000000 .000000000 .116279070 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 8.800000000 .000000000 .000000000 2 .000000000 8.800000000 .000000000 3 .000000000 .000000000 8.800000000 Reciprocal 1 .113636364 .000000000 .000000000 2 .000000000 .113636364 .000000000 3 .000000000 .000000000 .113636364 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.000000000 .000000000 .000000000 2 .000000000 9.000000000 .000000000 3 .000000000 .000000000 9.000000000 Reciprocal 1 .111111111 .000000000 .000000000 2 .000000000 .111111111 .000000000 3 .000000000 .000000000 .111111111 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.200000000 .000000000 .000000000 2 .000000000 9.200000000 .000000000 3 .000000000 .000000000 9.200000000 Reciprocal 1 .108695652 .000000000 .000000000 2 .000000000 .108695652 .000000000 3 .000000000 .000000000 .108695652 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.400000000 .000000000 .000000000 2 .000000000 9.400000000 .000000000 3 .000000000 .000000000 9.400000000 Reciprocal 1 .106382979 .000000000 .000000000 2 .000000000 .106382979 .000000000 3 .000000000 .000000000 .106382979 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 8.600000000 .000000000 .000000000 2 .000000000 8.600000000 .000000000 3 .000000000 .000000000 8.600000000 Reciprocal 1 .116279070 .000000000 .000000000 2 .000000000 .116279070 .000000000 3 .000000000 .000000000 .116279070 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.000000000 .000000000 .000000000 2 .000000000 9.000000000 .000000000 3 .000000000 .000000000 9.000000000 Reciprocal 1 .111111111 .000000000 .000000000 2 .000000000 .111111111 .000000000 3 .000000000 .000000000 .111111111 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.200000000 .000000000 .000000000 2 .000000000 9.200000000 .000000000 3 .000000000 .000000000 9.200000000 Reciprocal 1 .108695652 .000000000 .000000000 2 .000000000 .108695652 .000000000 3 .000000000 .000000000 .108695652 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.400000000 .000000000 .000000000 2 .000000000 9.400000000 .000000000 3 .000000000 .000000000 9.400000000 Reciprocal 1 .106382979 .000000000 .000000000 2 .000000000 .106382979 .000000000 3 .000000000 .000000000 .106382979 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.600000000 .000000000 .000000000 2 .000000000 9.600000000 .000000000 3 .000000000 .000000000 9.600000000 Reciprocal 1 .104166667 .000000000 .000000000 2 .000000000 .104166667 .000000000 3 .000000000 .000000000 .104166667 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 9.800000000 .000000000 .000000000 2 .000000000 9.800000000 .000000000 3 .000000000 .000000000 9.800000000 Reciprocal 1 .102040816 .000000000 .000000000 2 .000000000 .102040816 .000000000 3 .000000000 .000000000 .102040816 Secular equation size = 72 88.0000000000000 electrons in the calculation Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 10.000000000 .000000000 .000000000 2 .000000000 10.000000000 .000000000 3 .000000000 .000000000 10.000000000 Reciprocal 1 .100000000 .000000000 .000000000 2 .000000000 .100000000 .000000000 3 .000000000 .000000000 .100000000 Secular equation size = 72 88.0000000000000 electrons in the calculation