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dft_tools/test/SrVO3.outputs

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[transport] Added new test case for transport code, some other minor changes
2014-11-26 14:22:07 +01:00
Title
Bravais Matrix:
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
ATOMIC POSITIONS:
1 3.63025000 3.63025000 3.63025000
2 0.00000000 0.00000000 0.00000000
3 3.63025000 0.00000000 0.00000000
4 0.00000000 3.63025000 0.00000000
5 0.00000000 0.00000000 3.63025000
PGLSYM: THE CRYSTAL SYSTEM IS CUBIC
PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48
PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 48
PGBSYM: SPACE GROUP IS SYMMORPHIC
PGBSYM: SPACE GROUP CONTAINS INVERSION
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DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Title
1 3.6302500 3.6302500 3.6302500
2 10.8907500 3.6302500 3.6302500
3 3.6302500 10.8907500 3.6302500
4 3.6302500 3.6302500 10.8907500
Sr : 4 Atoms, Index 1 to 4
5 0.0000000 0.0000000 0.0000000
6 7.2605000 0.0000000 0.0000000
7 0.0000000 7.2605000 0.0000000
8 0.0000000 0.0000000 7.2605000
V : 4 Atoms, Index 5 to 8
9 3.6302500 0.0000000 0.0000000
10 10.8907500 0.0000000 0.0000000
11 3.6302500 7.2605000 0.0000000
12 3.6302500 0.0000000 7.2605000
13 0.0000000 3.6302500 0.0000000
14 7.2605000 3.6302500 0.0000000
15 0.0000000 10.8907500 0.0000000
16 0.0000000 3.6302500 7.2605000
17 0.0000000 0.0000000 3.6302500
18 7.2605000 0.0000000 3.6302500
19 0.0000000 7.2605000 3.6302500
20 0.0000000 0.0000000 10.8907500
O : 12 Atoms, Index 9 to 20
number of atoms: 20
ATOM: 1
Sr operation # 1 1
Sr operation # 2 -1
Sr operation # 3 2 || x
Sr operation # 4 2 || y
Sr operation # 5 2 || z
Sr operation # 6 m n z
Sr operation # 7 m n y
Sr operation # 8 m n x
Sr operation # 9 4 || x
Sr operation # 10 4 || y
Sr operation # 11 4 || z
Sr operation # 12 m n 110
Sr operation # 13 m n -110
Sr operation # 14 m n 101
Sr operation # 15 m n 011
Sr operation # 16 m n -101
Sr operation # 17 m n 0-11
Sr operation # 18 2 || 110
Sr operation # 19 2 || -110
Sr operation # 20 2 || 101
Sr operation # 21 2 || 011
Sr operation # 22 2 || -101
Sr operation # 23 2 || 0-11
Sr operation # 24 3 || 111
Sr operation # 25 3 || 11-1
Sr operation # 26 3 || -111
Sr operation # 27 3 || 1-11
Sr operation # 28 S6 || 111
Sr operation # 29 S6 || -1-11
Sr operation # 30 S6 || 1-1-1
Sr operation # 31 S6 || 1-11
Sr operation # 32 S4 || x
Sr operation # 33 S4 || y
Sr operation # 34 S4 || z
Sr operation # 35 4 || x
Sr operation # 36 4 || y
Sr operation # 37 4 || z
Sr operation # 38 3 || 111
Sr operation # 39 3 || 11-1
Sr operation # 40 3 || -111
Sr operation # 41 3 || 1-11
Sr operation # 42 S6 || 111
Sr operation # 43 S6 || -1-11
Sr operation # 44 S6 || 1-1-1
Sr operation # 45 S6 || 1-11
Sr operation # 46 S4 || x
Sr operation # 47 S4 || y
Sr operation # 48 S4 || z
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 0.0000 0.0000 0.0000 0
LOCAL ROT MATRIX: NEW OLD
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 4 0 4 4 6 0 6 4
==============================================
ATOM: 2
V operation # 1 1
V operation # 2 -1
V operation # 3 2 || x
V operation # 4 2 || y
V operation # 5 2 || z
V operation # 6 m n z
V operation # 7 m n y
V operation # 8 m n x
V operation # 9 4 || x
V operation # 10 4 || y
V operation # 11 4 || z
V operation # 12 m n 110
V operation # 13 m n -110
V operation # 14 m n 101
V operation # 15 m n 011
V operation # 16 m n -101
V operation # 17 m n 0-11
V operation # 18 2 || 110
V operation # 19 2 || -110
V operation # 20 2 || 101
V operation # 21 2 || 011
V operation # 22 2 || -101
V operation # 23 2 || 0-11
V operation # 24 3 || 111
V operation # 25 3 || 11-1
V operation # 26 3 || -111
V operation # 27 3 || 1-11
V operation # 28 S6 || 111
V operation # 29 S6 || -1-11
V operation # 30 S6 || 1-1-1
V operation # 31 S6 || 1-11
V operation # 32 S4 || x
V operation # 33 S4 || y
V operation # 34 S4 || z
V operation # 35 4 || x
V operation # 36 4 || y
V operation # 37 4 || z
V operation # 38 3 || 111
V operation # 39 3 || 11-1
V operation # 40 3 || -111
V operation # 41 3 || 1-11
V operation # 42 S6 || 111
V operation # 43 S6 || -1-11
V operation # 44 S6 || 1-1-1
V operation # 45 S6 || 1-11
V operation # 46 S4 || x
V operation # 47 S4 || y
V operation # 48 S4 || z
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 0.0000 0.0000 0.0000 0
LOCAL ROT MATRIX: NEW OLD
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 4 0 4 4 6 0 6 4
==============================================
ATOM: -3
O operation # 1 1
O operation # 2 -1
O operation # 3 2 || x
O operation # 4 2 || y
O operation # 5 2 || z
O operation # 6 m n z
O operation # 7 m n y
O operation # 8 m n x
O operation # 9 4 || x
O operation # 15 m n 011
O operation # 17 m n 0-11
O operation # 21 2 || 011
O operation # 23 2 || 0-11
O operation # 32 S4 || x
O operation # 35 4 || x
O operation # 46 S4 || x
pointgroup is 4/mmm (neg. iatnr!!)
axes should be: 4 || z, m n z, m n x
z-rotation vector: 1.0000 0.0000 0.0000
y-rotation vector: 0.0000 1.0000 0.0000 2
LOCAL ROT MATRIX: NEW OLD
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000
lm: 0 0 2 0 4 0 4 4 6 0 6 4
==============================================
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