no pressure calculated on this run Non-Orthogonal Basis Functions Spin-restricted calculation Niobium Cutoff parameters: 1 16.50000 .50000 Atomic weight of species 1 is 92.9060000000000059 Atom 1 has 5.00000000000000000 electrons Lattice type 2 Elastic strain field 0 1 atoms in the calculation Primitive 1 -3.118000000 3.118000000 3.118000000 2 3.118000000 -3.118000000 3.118000000 3 3.118000000 3.118000000 -3.118000000 Reciprocal 1 .000000000 .160359205 .160359205 2 .160359205 .000000000 .160359205 3 .160359205 .160359205 .000000000 Secular equation size = 9 5.00000000000000000 electrons in the calculation VOLUME OF THE UNIT CELL= 121.25183613 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: PRIMITIVE VECTORS OF THE DIRECT LATTICE: -3.118000 3.118000 3.118000 3.118000 -3.118000 3.118000 3.118000 3.118000 -3.118000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: .000000 1.007567 1.007567 1.007567 .000000 1.007567 1.007567 1.007567 .000000 RECIPROCAL SPACE METRIC: .20303809D+01 .10151905D+01 .10151905D+01 .10151905D+01 .20303809D+01 .10151905D+01 .10151905D+01 .10151905D+01 .20303809D+01 ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES ON INPUT: THE ROTATION MATRICES ARE IN CARTESIAN COORDINATES THERE ARE 8 SPACE GROUP OPERATIONS THE POINT GROUP IS Fmmm-45o 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 .00000 1.00000 .00000 .00000 1.00000 .00000 1.00000 .00000 .00000 1.00000 .00000 .00000 .00000 .00000 1.00000 .00000 .00000 1.00000 3 .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 4 .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 5 .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 6 .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 7 .0000 .0000 .0000 -1.00000 .00000 .00000 .00000 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3.120340255 3 3.203389947 3.203389947 -3.120340255 Reciprocal 1 -.004394914 .160479564 .160238935 2 .160479564 -.004394914 .160238935 3 .156084650 .156084650 .000000000 Secular equation size = 9 5.00000000000000000 electrons in the calculation Lattice type 2 Elastic strain field -3 1 atoms in the calculation Primitive 1 -3.019400183 3.019400183 3.121121121 2 3.019400183 -3.019400183 3.121121121 3 3.216599817 3.216599817 -3.121121121 Reciprocal 1 -.005076079 .160519724 .160198845 2 .160519724 -.005076079 .160198845 3 .155443645 .155443645 .000000000 Secular equation size = 9 5.00000000000000000 electrons in the calculation Lattice type 2 Elastic strain field -3 1 atoms in the calculation Primitive 1 -3.007762053 3.007762053 3.121902378 2 3.007762053 -3.007762053 3.121902378 3 3.228237947 3.228237947 -3.121902378 Reciprocal 1 -.005676650 .160559904 .160158756 2 .160559904 -.005676650 .160158756 3 .154883255 .154883255 .000000000 Secular equation size = 9 5.00000000000000000 electrons in 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