Non-Orthogonal Basis Functions Spin-restricted calculation Copper (Cu) Cutoff parameters: 1 16.50000 .50000 Atomic weight of species 1 is 63.5500000000000 Atom 1 has 11.0000000000000 electrons Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.5000000000 2.5000000000 2.5000000000 and converted to in lattice coordinates: .0250000000 .0250000000 .0250000000 Position of atom 2 entered in Cartesian coordinates: 2.5000000000 2.5000000000 -2.5000000000 and converted to in lattice coordinates: .0250000000 .0250000000 -.0250000000 Position of atom 3 entered in Cartesian coordinates: 2.5000000000 -2.5000000000 2.5000000000 and converted to in lattice coordinates: .0250000000 -.0250000000 .0250000000 Position of atom 4 entered in Cartesian coordinates: 2.5000000000 -2.5000000000 -2.5000000000 and converted to in lattice coordinates: .0250000000 -.0250000000 -.0250000000 Position of atom 5 entered in Cartesian coordinates: -2.5000000000 2.5000000000 2.5000000000 and converted to in lattice coordinates: -.0250000000 .0250000000 .0250000000 Position of atom 6 entered in Cartesian coordinates: -2.5000000000 2.5000000000 -2.5000000000 and converted to in lattice coordinates: -.0250000000 .0250000000 -.0250000000 Position of atom 7 entered in Cartesian coordinates: -2.5000000000 -2.5000000000 2.5000000000 and converted to in lattice coordinates: -.0250000000 -.0250000000 .0250000000 Position of atom 8 entered in Cartesian coordinates: -2.5000000000 -2.5000000000 -2.5000000000 and converted to in lattice coordinates: -.0250000000 -.0250000000 -.0250000000 Secular equation size = 72 88.0000000000000 electrons in the calculation VOLUME OF THE UNIT CELL=1000000.00000000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: PRIMITIVE VECTORS OF THE DIRECT LATTICE: 100.000000 .000000 .000000 .000000100.000000 .000000 .000000 .000000100.000000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: .062832 .000000 .000000 .000000 .062832 .000000 .000000 .000000 .062832 RECIPROCAL SPACE METRIC: 0.39478418D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.39478418D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.39478418D-02 ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES THERE ARE 1 SPACE GROUP OPERATIONS THE POINT GROUP IS P1 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 THERE ARE 1 SPACE GROUP OPERATIONS THE POINT GROUP IS P1 NUMBER OF K-POINTS= 1 BVEC CORD WT CARTESIAN CORD 1 .000000000000000 .000000000000000 .000000000000000 1.000000000000000 This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.4000000000 2.4000000000 2.4000000000 and converted to in lattice coordinates: .0240000000 .0240000000 .0240000000 Position of atom 2 entered in Cartesian coordinates: 2.4000000000 2.4000000000 -2.4000000000 and converted to in lattice coordinates: .0240000000 .0240000000 -.0240000000 Position of atom 3 entered in Cartesian coordinates: 2.4000000000 -2.4000000000 2.4000000000 and converted to in lattice coordinates: .0240000000 -.0240000000 .0240000000 Position of atom 4 entered in Cartesian coordinates: 2.4000000000 -2.4000000000 -2.4000000000 and converted to in lattice coordinates: .0240000000 -.0240000000 -.0240000000 Position of atom 5 entered in Cartesian coordinates: -2.4000000000 2.4000000000 2.4000000000 and converted to in lattice coordinates: -.0240000000 .0240000000 .0240000000 Position of atom 6 entered in Cartesian coordinates: -2.4000000000 2.4000000000 -2.4000000000 and converted to in lattice coordinates: -.0240000000 .0240000000 -.0240000000 Position of atom 7 entered in Cartesian coordinates: -2.4000000000 -2.4000000000 2.4000000000 and converted to in lattice coordinates: -.0240000000 -.0240000000 .0240000000 Position of atom 8 entered in Cartesian coordinates: -2.4000000000 -2.4000000000 -2.4000000000 and converted to in lattice coordinates: -.0240000000 -.0240000000 -.0240000000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.3000000000 2.3000000000 2.3000000000 and converted to in lattice coordinates: .0230000000 .0230000000 .0230000000 Position of atom 2 entered in Cartesian coordinates: 2.3000000000 2.3000000000 -2.3000000000 and converted to in lattice coordinates: .0230000000 .0230000000 -.0230000000 Position of atom 3 entered in Cartesian coordinates: 2.3000000000 -2.3000000000 2.3000000000 and converted to in lattice coordinates: .0230000000 -.0230000000 .0230000000 Position of atom 4 entered in Cartesian coordinates: 2.3000000000 -2.3000000000 -2.3000000000 and converted to in lattice coordinates: .0230000000 -.0230000000 -.0230000000 Position of atom 5 entered in Cartesian coordinates: -2.3000000000 2.3000000000 2.3000000000 and converted to in lattice coordinates: -.0230000000 .0230000000 .0230000000 Position of atom 6 entered in Cartesian coordinates: -2.3000000000 2.3000000000 -2.3000000000 and converted to in lattice coordinates: -.0230000000 .0230000000 -.0230000000 Position of atom 7 entered in Cartesian coordinates: -2.3000000000 -2.3000000000 2.3000000000 and converted to in lattice coordinates: -.0230000000 -.0230000000 .0230000000 Position of atom 8 entered in Cartesian coordinates: -2.3000000000 -2.3000000000 -2.3000000000 and converted to in lattice coordinates: -.0230000000 -.0230000000 -.0230000000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.2750000000 2.2750000000 2.2750000000 and converted to in lattice coordinates: .0227500000 .0227500000 .0227500000 Position of atom 2 entered in Cartesian coordinates: 2.2750000000 2.2750000000 -2.2750000000 and converted to in lattice coordinates: .0227500000 .0227500000 -.0227500000 Position of atom 3 entered in Cartesian coordinates: 2.2750000000 -2.2750000000 2.2750000000 and converted to in lattice coordinates: .0227500000 -.0227500000 .0227500000 Position of atom 4 entered in Cartesian coordinates: 2.2750000000 -2.2750000000 -2.2750000000 and converted to in lattice coordinates: .0227500000 -.0227500000 -.0227500000 Position of atom 5 entered in Cartesian coordinates: -2.2750000000 2.2750000000 2.2750000000 and converted to in lattice coordinates: -.0227500000 .0227500000 .0227500000 Position of atom 6 entered in Cartesian coordinates: -2.2750000000 2.2750000000 -2.2750000000 and converted to in lattice coordinates: -.0227500000 .0227500000 -.0227500000 Position of atom 7 entered in Cartesian coordinates: -2.2750000000 -2.2750000000 2.2750000000 and converted to in lattice coordinates: -.0227500000 -.0227500000 .0227500000 Position of atom 8 entered in Cartesian coordinates: -2.2750000000 -2.2750000000 -2.2750000000 and converted to in lattice coordinates: -.0227500000 -.0227500000 -.0227500000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.2500000000 2.2500000000 2.2500000000 and converted to in lattice coordinates: .0225000000 .0225000000 .0225000000 Position of atom 2 entered in Cartesian coordinates: 2.2500000000 2.2500000000 -2.2500000000 and converted to in lattice coordinates: .0225000000 .0225000000 -.0225000000 Position of atom 3 entered in Cartesian coordinates: 2.2500000000 -2.2500000000 2.2500000000 and converted to in lattice coordinates: .0225000000 -.0225000000 .0225000000 Position of atom 4 entered in Cartesian coordinates: 2.2500000000 -2.2500000000 -2.2500000000 and converted to in lattice coordinates: .0225000000 -.0225000000 -.0225000000 Position of atom 5 entered in Cartesian coordinates: -2.2500000000 2.2500000000 2.2500000000 and converted to in lattice coordinates: -.0225000000 .0225000000 .0225000000 Position of atom 6 entered in Cartesian coordinates: -2.2500000000 2.2500000000 -2.2500000000 and converted to in lattice coordinates: -.0225000000 .0225000000 -.0225000000 Position of atom 7 entered in Cartesian coordinates: -2.2500000000 -2.2500000000 2.2500000000 and converted to in lattice coordinates: -.0225000000 -.0225000000 .0225000000 Position of atom 8 entered in Cartesian coordinates: -2.2500000000 -2.2500000000 -2.2500000000 and converted to in lattice coordinates: -.0225000000 -.0225000000 -.0225000000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.2000000000 2.2000000000 2.2000000000 and converted to in lattice coordinates: .0220000000 .0220000000 .0220000000 Position of atom 2 entered in Cartesian coordinates: 2.2000000000 2.2000000000 -2.2000000000 and converted to in lattice coordinates: .0220000000 .0220000000 -.0220000000 Position of atom 3 entered in Cartesian coordinates: 2.2000000000 -2.2000000000 2.2000000000 and converted to in lattice coordinates: .0220000000 -.0220000000 .0220000000 Position of atom 4 entered in Cartesian coordinates: 2.2000000000 -2.2000000000 -2.2000000000 and converted to in lattice coordinates: .0220000000 -.0220000000 -.0220000000 Position of atom 5 entered in Cartesian coordinates: -2.2000000000 2.2000000000 2.2000000000 and converted to in lattice coordinates: -.0220000000 .0220000000 .0220000000 Position of atom 6 entered in Cartesian coordinates: -2.2000000000 2.2000000000 -2.2000000000 and converted to in lattice coordinates: -.0220000000 .0220000000 -.0220000000 Position of atom 7 entered in Cartesian coordinates: -2.2000000000 -2.2000000000 2.2000000000 and converted to in lattice coordinates: -.0220000000 -.0220000000 .0220000000 Position of atom 8 entered in Cartesian coordinates: -2.2000000000 -2.2000000000 -2.2000000000 and converted to in lattice coordinates: -.0220000000 -.0220000000 -.0220000000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.1750000000 2.1750000000 2.1750000000 and converted to in lattice coordinates: .0217500000 .0217500000 .0217500000 Position of atom 2 entered in Cartesian coordinates: 2.1750000000 2.1750000000 -2.1750000000 and converted to in lattice coordinates: .0217500000 .0217500000 -.0217500000 Position of atom 3 entered in Cartesian coordinates: 2.1750000000 -2.1750000000 2.1750000000 and converted to in lattice coordinates: .0217500000 -.0217500000 .0217500000 Position of atom 4 entered in Cartesian coordinates: 2.1750000000 -2.1750000000 -2.1750000000 and converted to in lattice coordinates: .0217500000 -.0217500000 -.0217500000 Position of atom 5 entered in Cartesian coordinates: -2.1750000000 2.1750000000 2.1750000000 and converted to in lattice coordinates: -.0217500000 .0217500000 .0217500000 Position of atom 6 entered in Cartesian coordinates: -2.1750000000 2.1750000000 -2.1750000000 and converted to in lattice coordinates: -.0217500000 .0217500000 -.0217500000 Position of atom 7 entered in Cartesian coordinates: -2.1750000000 -2.1750000000 2.1750000000 and converted to in lattice coordinates: -.0217500000 -.0217500000 .0217500000 Position of atom 8 entered in Cartesian coordinates: -2.1750000000 -2.1750000000 -2.1750000000 and converted to in lattice coordinates: -.0217500000 -.0217500000 -.0217500000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.1500000000 2.1500000000 2.1500000000 and converted to in lattice coordinates: .0215000000 .0215000000 .0215000000 Position of atom 2 entered in Cartesian coordinates: 2.1500000000 2.1500000000 -2.1500000000 and converted to in lattice coordinates: .0215000000 .0215000000 -.0215000000 Position of atom 3 entered in Cartesian coordinates: 2.1500000000 -2.1500000000 2.1500000000 and converted to in lattice coordinates: .0215000000 -.0215000000 .0215000000 Position of atom 4 entered in Cartesian coordinates: 2.1500000000 -2.1500000000 -2.1500000000 and converted to in lattice coordinates: .0215000000 -.0215000000 -.0215000000 Position of atom 5 entered in Cartesian coordinates: -2.1500000000 2.1500000000 2.1500000000 and converted to in lattice coordinates: -.0215000000 .0215000000 .0215000000 Position of atom 6 entered in Cartesian coordinates: -2.1500000000 2.1500000000 -2.1500000000 and converted to in lattice coordinates: -.0215000000 .0215000000 -.0215000000 Position of atom 7 entered in Cartesian coordinates: -2.1500000000 -2.1500000000 2.1500000000 and converted to in lattice coordinates: -.0215000000 -.0215000000 .0215000000 Position of atom 8 entered in Cartesian coordinates: -2.1500000000 -2.1500000000 -2.1500000000 and converted to in lattice coordinates: -.0215000000 -.0215000000 -.0215000000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.1000000000 2.1000000000 2.1000000000 and converted to in lattice coordinates: .0210000000 .0210000000 .0210000000 Position of atom 2 entered in Cartesian coordinates: 2.1000000000 2.1000000000 -2.1000000000 and converted to in lattice coordinates: .0210000000 .0210000000 -.0210000000 Position of atom 3 entered in Cartesian coordinates: 2.1000000000 -2.1000000000 2.1000000000 and converted to in lattice coordinates: .0210000000 -.0210000000 .0210000000 Position of atom 4 entered in Cartesian coordinates: 2.1000000000 -2.1000000000 -2.1000000000 and converted to in lattice coordinates: .0210000000 -.0210000000 -.0210000000 Position of atom 5 entered in Cartesian coordinates: -2.1000000000 2.1000000000 2.1000000000 and converted to in lattice coordinates: -.0210000000 .0210000000 .0210000000 Position of atom 6 entered in Cartesian coordinates: -2.1000000000 2.1000000000 -2.1000000000 and converted to in lattice coordinates: -.0210000000 .0210000000 -.0210000000 Position of atom 7 entered in Cartesian coordinates: -2.1000000000 -2.1000000000 2.1000000000 and converted to in lattice coordinates: -.0210000000 -.0210000000 .0210000000 Position of atom 8 entered in Cartesian coordinates: -2.1000000000 -2.1000000000 -2.1000000000 and converted to in lattice coordinates: -.0210000000 -.0210000000 -.0210000000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator Lattice type 4 Elastic strain field 0 8 atoms in the calculation Primitive 1 100.000000000 .000000000 .000000000 2 .000000000 100.000000000 .000000000 3 .000000000 .000000000 100.000000000 Reciprocal 1 .010000000 .000000000 .000000000 2 .000000000 .010000000 .000000000 3 .000000000 .000000000 .010000000 Position of atom 1 entered in Cartesian coordinates: 2.0000000000 2.0000000000 2.0000000000 and converted to in lattice coordinates: .0200000000 .0200000000 .0200000000 Position of atom 2 entered in Cartesian coordinates: 2.0000000000 2.0000000000 -2.0000000000 and converted to in lattice coordinates: .0200000000 .0200000000 -.0200000000 Position of atom 3 entered in Cartesian coordinates: 2.0000000000 -2.0000000000 2.0000000000 and converted to in lattice coordinates: .0200000000 -.0200000000 .0200000000 Position of atom 4 entered in Cartesian coordinates: 2.0000000000 -2.0000000000 -2.0000000000 and converted to in lattice coordinates: .0200000000 -.0200000000 -.0200000000 Position of atom 5 entered in Cartesian coordinates: -2.0000000000 2.0000000000 2.0000000000 and converted to in lattice coordinates: -.0200000000 .0200000000 .0200000000 Position of atom 6 entered in Cartesian coordinates: -2.0000000000 2.0000000000 -2.0000000000 and converted to in lattice coordinates: -.0200000000 .0200000000 -.0200000000 Position of atom 7 entered in Cartesian coordinates: -2.0000000000 -2.0000000000 2.0000000000 and converted to in lattice coordinates: -.0200000000 -.0200000000 .0200000000 Position of atom 8 entered in Cartesian coordinates: -2.0000000000 -2.0000000000 -2.0000000000 and converted to in lattice coordinates: -.0200000000 -.0200000000 -.0200000000 Secular equation size = 72 88.0000000000000 electrons in the calculation This crystal is an insulator