no pressure calculated on this run
Non-Orthogonal Basis Functions
Spin-restricted calculation
Copper (Cu)
Cutoff parameters:
1 16.50000 .50000
Atomic weight of species 1 is 63.5499999999999972
Atom 1 has 11.0000000000000000 electrons
Lattice type 1
Elastic strain field 0
1 atoms in the calculation
Primitive
1 .000000000 3.411000000 3.411000000
2 3.411000000 .000000000 3.411000000
3 3.411000000 3.411000000 .000000000
Reciprocal
1 -.146584579 .146584579 .146584579
2 .146584579 -.146584579 .146584579
3 .146584579 .146584579 -.146584579
Secular equation size = 9
11.0000000000000000 electrons in the calculation
VOLUME OF THE UNIT CELL= 79.37343106
PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE:
PRIMITIVE VECTORS OF THE DIRECT LATTICE:
.000000 3.411000 3.411000
3.411000 .000000 3.411000
3.411000 3.411000 .000000
PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE:
-.921018 .921018 .921018
.921018 -.921018 .921018
.921018 .921018 -.921018
RECIPROCAL SPACE METRIC:
.25448229D+01 -.84827429D+00 -.84827429D+00
-.84827429D+00 .25448229D+01 -.84827429D+00
-.84827429D+00 -.84827429D+00 .25448229D+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
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
-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
-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
7 .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
8 .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
THERE ARE 8 SPACE GROUP OPERATIONS
THE POINT GROUP IS Fmmm
NUMBER OF K-POINTS= 365
BVEC CORD WT CARTESIAN CORD
365
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-.375000000000000 -.312500000000000 -.062500000000000 .001953125000000
-.312500000000000 -.250000000000000 -.062500000000000 .001953125000000
-.250000000000000 -.187500000000000 -.062500000000000 .001953125000000
-.187500000000000 -.125000000000000 -.062500000000000 .001953125000000
-.125000000000000 -.062500000000000 -.062500000000000 .001953125000000
-.062500000000000 .000000000000000 -.062500000000000 .000976562500000
-.562500000000000 -.500000000000000 -.062500000000000 .000976562500000
-.437500000000000 -.437500000000000 .000000000000000 .000976562500000
-.375000000000000 -.375000000000000 .000000000000000 .000976562500000
-.312500000000000 -.312500000000000 .000000000000000 .000976562500000
-.250000000000000 -.250000000000000 .000000000000000 .000976562500000
-.187500000000000 -.187500000000000 .000000000000000 .000976562500000
-.125000000000000 -.125000000000000 .000000000000000 .000976562500000
-.062500000000000 -.062500000000000 .000000000000000 .000976562500000
.062500000000000 -.437500000000000 -.500000000000000 .000976562500000
.125000000000000 -.375000000000000 -.500000000000000 .000976562500000
.187500000000000 -.312500000000000 -.500000000000000 .000976562500000
.312500000000000 -.187500000000000 .500000000000000 .000976562500000
-.625000000000000 -.125000000000000 -.500000000000000 .000976562500000
-.562500000000000 -.062500000000000 -.500000000000000 .000976562500000
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.376890000 3.411341134
2 3.445110000 .000000000 3.411341134
3 3.445110000 3.376890000 .000000000
Reciprocal
1 -.145133247 .148065232 .146569921
2 .145133247 -.148065232 .146569921
3 .145133247 .148065232 -.146569921
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.334727721 3.412706353
2 3.487272279 .000000000 3.412706353
3 3.487272279 3.334727721 .000000000
Reciprocal
1 -.143378538 .149937279 .146511287
2 .143378538 -.149937279 .146511287
3 .143378538 .149937279 -.146511287
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.303134709 3.414414414
2 3.518865291 .000000000 3.414414414
3 3.518865291 3.303134709 .000000000
Reciprocal
1 -.142091259 .151371362 .146437995
2 .142091259 -.151371362 .146437995
3 .142091259 .151371362 -.146437995
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.258455443 3.417835671
2 3.563544557 .000000000 3.417835671
3 3.563544557 3.258455443 .000000000
Reciprocal
1 -.140309737 .153446935 .146291410
2 .140309737 -.153446935 .146291410
3 .140309737 .153446935 -.146291410
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.240450000 3.419548872
2 3.581550000 .000000000 3.419548872
3 3.581550000 3.240450000 .000000000
Reciprocal
1 -.139604361 .154299557 .146218118
2 .139604361 -.154299557 .146218118
3 .139604361 .154299557 -.146218118
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.224171836 3.421263791
2 3.597828164 .000000000 3.421263791
3 3.597828164 3.224171836 .000000000
Reciprocal
1 -.138972729 .155078583 .146144826
2 .138972729 -.155078583 .146144826
3 .138972729 .155078583 -.146144826
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.195269418 3.424698795
2 3.626730582 .000000000 3.424698795
3 3.626730582 3.195269418 .000000000
Reciprocal
1 -.137865217 .156481327 .145998241
2 .137865217 -.156481327 .145998241
3 .137865217 .156481327 -.145998241
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.169805877 3.428140704
2 3.652194123 .000000000 3.428140704
3 3.652194123 3.169805877 .000000000
Reciprocal
1 -.136904004 .157738366 .145851656
2 .136904004 -.157738366 .145851656
3 .136904004 .157738366 -.145851656
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.115598735 3.436775819
2 3.706401265 .000000000 3.436775819
3 3.706401265 3.115598735 .000000000
Reciprocal
1 -.134901745 .160482797 .145485195
2 .134901745 -.160482797 .145485195
3 .134901745 .160482797 -.145485195
Secular equation size = 9
11.0000000000000000 electrons in the calculation
Lattice type 1
Elastic strain field -2
1 atoms in the calculation
Primitive
1 .000000000 3.069900000 3.445454545
2 3.752100000 .000000000 3.445454545
3 3.752100000 3.069900000 .000000000
Reciprocal
1 -.133258708 .162871755 .145118734
2 .133258708 -.162871755 .145118734
3 .133258708 .162871755 -.145118734
Secular equation size = 9
11.0000000000000000 electrons in the calculation