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ce4aed3551
dft_tools/test/python/elk/elk_equiv_convert/SYMCRYS.OUT
AlynJ ce4aed3551
elk-interface bug fixes (#228) 
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
2022-11-10 11:11:28 -05:00

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(translation vectors and rotation matrices are in lattice coordinates)
48 : nsymcrys
Crystal symmetry : 1
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 2
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 -1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 3
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 -1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 4
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 -1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 5
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 6
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 0 1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 7
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 8
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 9
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
-1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 10
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
-1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 11
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 -1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 12
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 -1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 13
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 14
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
0 0 1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 15
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 16
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 -1 0
1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 17
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
-1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 18
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
-1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 19
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 -1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 20
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 -1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 21
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 22
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
0 1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 23
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 24
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 -1
1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 25
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
-1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 26
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
-1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 27
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 -1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 28
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 -1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 29
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 1 0
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 30
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
0 1 0
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 31
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
1 0 0
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 32
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 0 1
1 0 0
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 33
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
-1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 34
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
-1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 35
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 -1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 36
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 -1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 37
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 1
-1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 38
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
0 0 1
1 0 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 39
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
1 0 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 40
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
0 1 0
1 0 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 41
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 -1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 42
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 -1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 43
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 -1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 44
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 -1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 45
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 1
0 -1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 46
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 0 1
0 1 0
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 47
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
1 0 0
0 1 0
0 0 -1
global spin rotation :
1 0 0
0 1 0
0 0 1
Crystal symmetry : 48
spatial translation :
0.000000000 0.000000000 0.000000000
spatial rotation :
-1 0 0
0 -1 0
0 0 1
global spin rotation :
1 0 0
0 1 0
0 0 1
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