mirror of
https://github.com/triqs/dft_tools
synced 2024-12-21 11:53:41 +01:00
Fixed tests to pass with new LOCPROJ
This commit is contained in:
Oleg E. Peil
parent
3ccb047329
commit
f0fae2b10a
File diff suppressed because it is too large
Load Diff
@ -1,974 +0,0 @@
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ISITE: 2 R= ( 0.0000000 0.0000000 0.0000000 ) Hydrogen-like : n= 1 za= 1.0000
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k-point: 1 spin: 1
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band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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k-point: 2 spin: 1
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k-point: 3 spin: 1
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 6 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 7 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 8 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 9 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
32 0.0474784 0.0168323 0.0000111 0.0000138 0.0000123 0.0000137 0.0000020 0.0000030 0.0656602 0.0232771
|
||||
|
||||
k-point: 10 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
7 -0.2981268 -0.0442012 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000001 0.0000000 -0.0000000 -0.0000000
|
||||
8 0.0000000 0.0000000 0.0568589 0.1233998 -0.0383783 -0.0656970 0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
9 -0.0000000 -0.0000000 -0.0312063 -0.0693914 -0.0674567 -0.1179409 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
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|
||||
11 -0.2381631 -0.2572602 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
14 0.0000000 0.0000000 -0.4279080 -0.3573898 -0.0272174 0.0096473 0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
15 -0.0000000 -0.0000000 0.0240306 0.0160121 -0.5023320 0.2418580 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
16 0.1476598 0.0292827 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000001 0.0000000 0.0000000
|
||||
17 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0206397 -0.0208035 0.0000000 0.0000000
|
||||
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|
||||
19 -0.0000000 -0.0000000 0.0000383 0.0000038 -0.1099844 -0.0109760 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5611965 0.7951203
|
||||
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|
||||
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|
||||
23 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.7603683 0.0877228 0.0000000 0.0000000
|
||||
24 -0.2680395 0.5920943 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
25 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0428119 0.0946488 0.0000000 0.0000000
|
||||
26 0.1106722 -0.0829755 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
27 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0129238 0.0545378
|
||||
28 -0.1181064 -0.0827253 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
29 -0.0000000 0.0000000 -0.0000185 0.0000957 0.0091801 -0.0488798 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
30 0.0000000 -0.0000000 -0.0168869 0.0467797 -0.0000326 0.0000919 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
31 0.0912338 0.0499823 -0.0000003 -0.0000001 0.0000001 0.0000002 0.0000002 0.0000001 0.0000001 -0.0000003
|
||||
32 0.0419899 0.0160088 -0.0000042 -0.0000006 0.0000013 0.0000033 0.0000011 0.0000000 -0.0000010 -0.0000016
|
||||
|
||||
k-point: 11 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0051745 -0.0017049 -0.0299961 0.0098832 -0.0000000 -0.0000000 0.0086017 -0.0028341 0.0000000 0.0000000
|
||||
2 -0.0343019 0.0210596 0.0000005 -0.0000003 -0.0000000 0.0000000 0.0190031 -0.0116669 -0.0000000 -0.0000000
|
||||
3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0053613 -0.0019295 0.0000000 0.0000000 -0.0053613 -0.0019295
|
||||
4 0.0111974 0.0051141 0.3093482 0.1412866 0.0000001 -0.0000000 0.0186101 0.0084997 0.0000002 0.0000001
|
||||
5 0.1634694 0.1115943 0.0542623 0.0370428 -0.0000000 -0.0000000 0.2716873 0.1854705 0.0000000 0.0000000
|
||||
6 -0.3287597 -0.0403450 0.0000000 0.0000000 -0.0000000 -0.0000000 0.1821336 0.0223512 0.0000000 0.0000000
|
||||
7 0.2261558 -0.0627451 -0.0518529 0.0143862 -0.0000000 -0.0000000 0.3758725 -0.1042829 0.0000001 0.0000000
|
||||
8 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0535846 0.0576163 0.0000000 -0.0000000 0.0535846 0.0576163
|
||||
9 -0.0586314 -0.0203807 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0324819 0.0112909 0.0000000 0.0000000
|
||||
10 0.0024616 -0.0007677 0.1056272 -0.0329443 0.0000000 0.0000000 0.0040912 -0.0012760 -0.0000000 -0.0000000
|
||||
11 -0.0747045 0.0786119 -0.2413475 0.2539712 0.0000000 0.0000000 -0.1241594 0.1306537 -0.0000000 -0.0000001
|
||||
12 -0.0495520 0.0650180 0.3311519 -0.4345094 -0.0000000 0.0000000 -0.0823574 0.1080624 -0.0000000 0.0000001
|
||||
13 0.4666130 -0.1496885 -0.0000012 0.0000004 -0.0000000 -0.0000000 -0.2585042 0.0829276 0.0000000 0.0000000
|
||||
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|
||||
15 -0.0000000 0.0000000 0.0000000 0.0000000 0.2658556 -0.3216306 0.0000000 -0.0000000 -0.2658556 0.3216306
|
||||
16 -0.0017948 -0.0393690 0.0001435 0.0031480 -0.0000000 -0.0000000 -0.0029830 -0.0654316 -0.0000001 0.0000000
|
||||
17 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.2565650 -0.0401683 0.0000000 0.0000000 -0.2565650 -0.0401683
|
||||
18 -0.1421434 0.0503882 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0787478 -0.0279151 0.0000000 -0.0000000
|
||||
19 0.0515882 0.0162174 0.0000000 0.0000000 0.0000000 0.0000000 -0.0285800 -0.0089845 0.0000000 0.0000000
|
||||
20 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.1868246 0.5166867 -0.0000000 0.0000000 -0.1868235 0.5166836
|
||||
21 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.5038460 0.2174904 -0.0000000 0.0000000 0.5038491 -0.2174918
|
||||
22 -0.0218250 0.0003071 -0.5923403 0.0083342 -0.0000000 0.0000000 -0.0362733 0.0005104 0.0000000 -0.0000000
|
||||
23 0.3860531 -0.0291359 -0.0085503 0.0006453 -0.0000000 0.0000000 0.6416229 -0.0484242 0.0000000 -0.0000000
|
||||
24 0.4447271 0.3140452 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.2463797 -0.1739817 -0.0000000 -0.0000000
|
||||
25 0.0030957 -0.0419788 -0.0097335 0.1319897 0.0000000 0.0000000 0.0051451 -0.0697690 0.0000000 -0.0000000
|
||||
26 0.0224854 -0.0225046 0.0748187 -0.0748827 0.0000000 0.0000000 0.0373708 -0.0374028 -0.0000000 -0.0000000
|
||||
27 0.0643535 0.0554205 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0356520 -0.0307031 0.0000000 -0.0000000
|
||||
28 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0194433 -0.0186725 -0.0000000 0.0000000 -0.0194433 -0.0186725
|
||||
29 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0093597 0.0009399 0.0000000 0.0000000 0.0093597 -0.0009399
|
||||
30 0.0108021 -0.0058157 0.1341748 -0.0722377 -0.0000000 -0.0000000 0.0179532 -0.0096657 0.0000000 -0.0000000
|
||||
31 -0.0335813 0.0638457 -0.0000003 -0.0000002 -0.0000006 0.0000044 0.0186034 -0.0353707 -0.0000007 0.0000039
|
||||
32 0.0129880 -0.0234050 -0.0338181 0.0609165 0.0000074 0.0000189 0.0215852 -0.0388940 0.0000063 0.0000168
|
||||
|
||||
k-point: 12 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0008075 0.0053879 0.0046811 0.0312335 0.0000000 -0.0000000 0.0013424 0.0089566 0.0000000 -0.0000000
|
||||
2 -0.0207618 -0.0344829 -0.0000003 -0.0000006 0.0000000 0.0000000 0.0115020 0.0191034 -0.0000000 0.0000000
|
||||
3 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0056961 0.0001456 -0.0000000 0.0000000 0.0056961 -0.0001456
|
||||
4 0.0002393 -0.0123078 -0.0066133 0.3400214 -0.0000002 -0.0000002 0.0003978 -0.0204555 0.0000002 0.0000002
|
||||
5 -0.0787120 0.1816039 0.0261278 -0.0602819 -0.0000000 -0.0000000 -0.1308199 0.3018269 0.0000000 -0.0000000
|
||||
6 0.3308887 -0.0149444 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1833131 0.0082792 0.0000000 0.0000000
|
||||
7 -0.2344084 -0.0116666 -0.0537451 -0.0026749 -0.0000000 -0.0000000 -0.3895884 -0.0193900 0.0000000 -0.0000000
|
||||
8 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0540207 -0.0572076 0.0000000 -0.0000000 -0.0540207 0.0572076
|
||||
9 -0.0601452 -0.0153481 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0333206 0.0085029 -0.0000000 0.0000000
|
||||
10 -0.0021346 0.0014465 0.0915973 -0.0620675 -0.0000000 -0.0000000 -0.0035478 0.0024040 0.0000000 -0.0000000
|
||||
11 -0.0901265 -0.0603143 0.2911712 0.1948572 0.0000000 0.0000000 -0.1497909 -0.1002429 -0.0000000 0.0000000
|
||||
12 0.0789973 0.0210278 0.5279320 0.1405269 0.0000000 -0.0000000 0.1312966 0.0349490 -0.0000000 0.0000000
|
||||
13 0.3391403 -0.3537205 0.0000009 -0.0000010 0.0000000 0.0000000 -0.1878842 0.1959616 -0.0000000 0.0000000
|
||||
14 0.0000000 0.0000000 0.0000000 0.0000000 -0.2396321 0.2137766 -0.0000000 0.0000000 0.2396320 -0.2137766
|
||||
15 0.0000000 0.0000000 0.0000000 0.0000000 -0.2891750 0.3008376 -0.0000000 0.0000000 -0.2891750 0.3008375
|
||||
16 0.0132586 -0.0371126 0.0010602 -0.0029675 -0.0000000 -0.0000001 0.0220359 -0.0616815 0.0000000 -0.0000000
|
||||
17 0.0000000 -0.0000000 0.0000000 -0.0000000 0.2321364 -0.1164122 -0.0000000 0.0000000 -0.2321363 0.1164122
|
||||
18 -0.1251119 -0.0842065 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0693123 0.0466506 -0.0000000 -0.0000000
|
||||
19 0.0461768 -0.0281434 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0255821 0.0155915 -0.0000000 0.0000000
|
||||
20 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.3410545 -0.4307557 -0.0000000 -0.0000000 0.3410524 0.4307530
|
||||
21 0.0000000 -0.0000000 0.0000000 -0.0000000 0.2715026 -0.4769164 0.0000000 -0.0000000 0.2715043 -0.4769193
|
||||
22 0.0075332 0.0204860 -0.2044533 -0.5559994 0.0000000 0.0000000 0.0125202 0.0340479 0.0000000 0.0000000
|
||||
23 -0.1912074 -0.3366387 -0.0042348 -0.0074559 0.0000000 0.0000000 -0.3177880 -0.5594959 0.0000000 0.0000000
|
||||
24 -0.3334086 0.4304014 0.0000000 -0.0000000 0.0000000 -0.0000000 0.1847090 -0.2384432 -0.0000000 0.0000000
|
||||
25 -0.0262447 0.0329093 -0.0825184 0.1034733 0.0000000 -0.0000000 -0.0436188 0.0546954 0.0000000 -0.0000000
|
||||
26 0.0316681 0.0030296 -0.1053738 -0.0100809 0.0000000 -0.0000000 0.0526326 0.0050353 -0.0000000 0.0000000
|
||||
27 0.0777686 -0.0341298 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0430840 0.0189080 -0.0000000 0.0000000
|
||||
28 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0230217 -0.0140252 -0.0000000 -0.0000000 0.0230217 0.0140252
|
||||
29 0.0000000 0.0000000 0.0000000 0.0000000 -0.0094052 -0.0001731 0.0000000 0.0000000 -0.0094052 -0.0001731
|
||||
30 0.0118033 0.0033448 -0.1466120 -0.0415463 0.0000000 -0.0000000 0.0196173 0.0055591 -0.0000000 0.0000000
|
||||
31 -0.0721346 0.0006811 0.0000006 0.0000000 -0.0000037 -0.0000016 0.0399644 -0.0003778 0.0000036 0.0000013
|
||||
32 -0.0266355 -0.0026768 -0.0693256 -0.0069809 0.0000109 -0.0000089 -0.0442622 -0.0044549 -0.0000092 0.0000105
|
||||
|
||||
k-point: 13 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0003807 0.0054343 -0.0000000 -0.0000000 0.0022073 -0.0315052 0.0006330 -0.0090347 -0.0000000 -0.0000000
|
||||
2 -0.0202207 -0.0348031 0.0000000 0.0000000 0.0000005 0.0000009 -0.0112021 -0.0192807 -0.0000000 -0.0000000
|
||||
3 0.0000000 0.0000000 -0.0051380 0.0024632 0.0000000 0.0000000 0.0000000 0.0000000 -0.0051381 0.0024632
|
||||
4 -0.0121638 0.0018914 0.0000001 -0.0000001 -0.3360471 0.0522550 0.0202163 -0.0031436 -0.0000001 -0.0000001
|
||||
5 -0.0869577 0.1778030 0.0000000 0.0000000 -0.0288649 0.0590202 0.1445242 -0.2955099 -0.0000000 -0.0000000
|
||||
6 0.1872797 -0.2731977 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.1037534 -0.1513521 0.0000000 -0.0000000
|
||||
7 -0.2003021 0.1223212 -0.0000000 -0.0000000 0.0459252 -0.0280458 0.3329035 -0.2032986 -0.0000000 -0.0000000
|
||||
8 -0.0000000 -0.0000000 0.0251909 0.0745410 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0251909 0.0745410
|
||||
9 -0.0158048 0.0600269 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0087559 0.0332550 -0.0000000 0.0000000
|
||||
10 -0.0012197 0.0022718 0.0000000 0.0000000 -0.0523389 0.0974837 0.0020272 -0.0037758 -0.0000000 0.0000000
|
||||
11 -0.0382198 0.1014882 0.0000000 0.0000000 -0.1234766 0.3278774 0.0635216 -0.1686742 -0.0000000 0.0000000
|
||||
12 -0.0078067 0.0813749 -0.0000000 -0.0000000 0.0521713 -0.5438182 0.0129750 -0.1352472 0.0000000 -0.0000000
|
||||
13 -0.4793712 -0.1016736 0.0000000 -0.0000000 0.0000008 0.0000002 -0.2655725 -0.0563274 -0.0000000 0.0000000
|
||||
14 0.0000000 -0.0000000 0.1081910 -0.3023552 -0.0000000 -0.0000000 0.0000000 0.0000000 0.1081910 -0.3023552
|
||||
15 0.0000000 -0.0000000 -0.1992612 -0.3666339 -0.0000000 0.0000000 0.0000000 0.0000000 0.1992612 0.3666338
|
||||
16 -0.0104232 0.0380065 -0.0000000 0.0000000 0.0008334 -0.0030390 0.0173235 -0.0631671 0.0000000 -0.0000000
|
||||
17 -0.0000000 -0.0000000 -0.1048285 -0.2375922 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1048285 -0.2375922
|
||||
18 0.0612592 0.1378079 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0339378 0.0763459 -0.0000000 -0.0000000
|
||||
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|
||||
20 0.0000000 0.0000000 0.4041511 0.3721968 0.0000000 0.0000000 -0.0000000 -0.0000000 0.4041486 0.3721946
|
||||
21 -0.0000000 -0.0000000 -0.2168397 -0.5041265 0.0000000 0.0000000 0.0000000 0.0000000 0.2168410 0.5041295
|
||||
22 0.0021294 0.0217231 0.0000000 0.0000000 0.0577942 0.5895730 -0.0035392 -0.0361039 -0.0000000 -0.0000000
|
||||
23 -0.3315318 -0.1999314 0.0000000 0.0000000 0.0073427 0.0044281 0.5510081 0.3322874 -0.0000000 -0.0000000
|
||||
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|
||||
25 -0.0011101 -0.0420781 -0.0000000 0.0000000 0.0034904 0.1323021 0.0018450 0.0699341 -0.0000000 -0.0000000
|
||||
26 -0.0008425 -0.0318015 -0.0000000 -0.0000000 -0.0028034 -0.1058177 0.0014003 0.0528544 0.0000000 -0.0000000
|
||||
27 -0.0086336 0.0844882 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0047830 0.0468067 -0.0000000 0.0000000
|
||||
28 0.0000000 0.0000000 0.0190590 -0.0190646 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0190590 -0.0190646
|
||||
29 -0.0000000 -0.0000000 -0.0018928 0.0092144 0.0000000 0.0000000 0.0000000 0.0000000 0.0018928 -0.0092144
|
||||
30 0.0115430 -0.0041553 0.0000000 -0.0000000 0.1433778 -0.0516135 -0.0191845 0.0069061 0.0000000 0.0000000
|
||||
31 -0.0206330 0.0691253 -0.0000016 -0.0000009 0.0000004 0.0000001 -0.0114299 0.0382950 -0.0000015 -0.0000008
|
||||
32 0.0238368 -0.0121560 -0.0000152 -0.0000089 -0.0620710 0.0316537 -0.0396298 0.0202065 -0.0000154 -0.0000075
|
||||
|
||||
k-point: 14 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000004 0.0000012 0.0062135 0.0192676 0.0062136 0.0192678 0.0000002 0.0000005 0.0062137 0.0192682
|
||||
2 0.0076404 0.0002549 -0.0102004 -0.0003369 0.0082074 0.0002704 0.0407576 0.0013445 0.0019919 0.0000665
|
||||
3 0.0136754 -0.0384184 -0.0012049 0.0033829 -0.0023615 0.0066360 -0.0025609 0.0072030 0.0035657 -0.0100172
|
||||
4 -0.0000000 0.0000000 -0.1622372 0.0647848 -0.1622371 0.0647848 -0.0000000 0.0000000 -0.1622370 0.0647848
|
||||
5 0.0000000 0.0000000 0.1032108 0.0133200 0.1032108 0.0133200 -0.0000000 0.0000000 0.1032108 0.0133200
|
||||
6 0.2701344 0.2376344 -0.0203057 -0.0178536 -0.0426705 -0.0375459 -0.0553870 -0.0487684 0.0629762 0.0553995
|
||||
7 -0.0224452 -0.0703014 0.0246772 0.0774019 -0.0194446 -0.0610126 -0.1092687 -0.3427872 -0.0052326 -0.0163893
|
||||
8 -0.0184450 -0.0450193 -0.0331882 -0.0808000 -0.0428950 -0.1048982 0.0013586 0.0033730 0.0760831 0.1856982
|
||||
9 -0.0025606 -0.0025819 -0.1269262 -0.1294491 0.1163642 0.1187990 -0.0340530 -0.0347469 0.0105621 0.0106501
|
||||
10 0.0000000 -0.0000000 -0.0623105 -0.0444558 -0.0623105 -0.0444558 0.0000000 -0.0000000 -0.0623105 -0.0444558
|
||||
11 -0.0000000 0.0000001 0.0266804 -0.1912649 0.0266804 -0.1912649 0.0000000 -0.0000000 0.0266804 -0.1912650
|
||||
12 -0.1293059 -0.1073315 0.0366337 0.0304459 -0.0516523 -0.0429122 0.4388582 0.3646539 0.0150184 0.0124662
|
||||
13 -0.1470318 0.5513171 -0.0129026 0.0483472 -0.0041746 0.0156867 -0.0433857 0.1623507 0.0170772 -0.0640336
|
||||
14 0.0000000 0.0000001 -0.1253193 -0.3210190 -0.1253193 -0.3210190 -0.0000000 -0.0000000 -0.1253193 -0.3210191
|
||||
15 0.0071199 0.1062898 -0.0161604 -0.2501061 -0.0174786 -0.2520752 -0.0001611 -0.0002406 0.0336390 0.5021813
|
||||
16 -0.0001978 -0.0002114 0.4174386 0.1274766 -0.4165040 -0.1264776 -0.1019076 -0.0310332 -0.0009347 -0.0009989
|
||||
17 0.0041109 -0.0082498 0.0081518 -0.0163589 -0.0089923 0.0180457 -0.0484096 0.0971479 0.0008405 -0.0016868
|
||||
18 0.1007525 0.0403748 -0.0118153 -0.0047348 -0.0087852 -0.0035205 0.0085559 0.0034287 0.0206005 0.0082553
|
||||
19 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
20 -0.0000001 -0.0000002 -0.2167629 -0.2946552 -0.2167630 -0.2946553 0.0000000 0.0000000 -0.2167601 -0.2946513
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
26 0.0000060 0.0000009 -0.0608252 -0.0091094 0.0604451 0.0090524 0.0010985 0.0001645 0.0003801 0.0000570
|
||||
27 -0.0010961 0.0001797 0.0346033 -0.0056730 0.0352603 -0.0057808 0.0000059 -0.0000010 -0.0698636 0.0114538
|
||||
28 -0.0006564 -0.0000541 -0.0544685 -0.0045077 0.0559793 0.0046321 0.0277076 0.0022928 -0.0015107 -0.0001244
|
||||
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|
||||
30 -0.0000001 -0.0000001 -0.0421192 0.0948195 -0.0421190 0.0948194 0.0000000 0.0000001 -0.0421193 0.0948193
|
||||
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|
||||
32 -0.0038047 -0.0232159 0.0798685 0.0609347 -0.0712353 -0.0082908 -0.0384739 -0.0176272 -0.0086290 -0.0526366
|
||||
|
||||
k-point: 15 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000006 0.0000012 -0.0091867 -0.0180403 0.0091868 0.0180405 0.0000002 0.0000004 -0.0091869 -0.0180409
|
||||
2 0.0005670 0.0079996 0.0007178 0.0102134 0.0005699 0.0081267 0.0028512 0.0406078 -0.0001478 -0.0020856
|
||||
3 0.0144403 0.0380605 0.0012416 0.0032691 -0.0025242 -0.0066564 -0.0028398 -0.0075000 -0.0037651 -0.0099239
|
||||
4 -0.0000002 -0.0000000 -0.1192446 -0.1276659 0.1192448 0.1276662 -0.0000001 -0.0000002 -0.1192449 -0.1276665
|
||||
5 -0.0000000 0.0000000 0.0947763 0.0429810 -0.0947762 -0.0429809 -0.0000000 -0.0000000 0.0947762 0.0429809
|
||||
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|
||||
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|
||||
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|
||||
9 -0.0004414 0.0040604 0.0265259 -0.1801417 0.0247052 -0.1633932 -0.0071707 0.0480841 -0.0018207 0.0167485
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
22 0.0372753 0.0170983 -0.2460943 -0.1128839 0.2338765 0.1072796 0.0005478 0.0002513 0.4799770 0.2201664
|
||||
23 0.0215056 0.0235003 0.0116541 0.0127350 0.0110232 0.0120456 0.4462819 0.4876752 -0.0006309 -0.0006894
|
||||
24 0.2627759 0.6065835 0.0035329 0.0081551 -0.0041763 -0.0096404 -0.0126628 -0.0292303 -0.0077092 -0.0177956
|
||||
25 -0.0000000 -0.0000000 -0.0402689 -0.0604172 0.0402689 0.0604172 0.0000000 0.0000000 -0.0402689 -0.0604172
|
||||
26 -0.0000035 0.0000004 0.0608066 -0.0069177 0.0610314 -0.0069432 0.0011037 -0.0001256 0.0002247 -0.0000255
|
||||
27 0.0005404 0.0009704 0.0173162 0.0310983 -0.0171256 -0.0307561 0.0000017 0.0000031 -0.0344418 -0.0618544
|
||||
28 0.0007302 0.0024037 -0.0152080 -0.0500513 -0.0168885 -0.0555833 -0.0080519 -0.0265001 -0.0016804 -0.0055320
|
||||
29 -0.0228205 -0.0156943 -0.0303857 -0.0208967 0.0221342 0.0152228 -0.0020700 -0.0014234 0.0525199 0.0361194
|
||||
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|
||||
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|
||||
32 -0.0049786 -0.0479445 -0.0033590 -0.0630485 0.0079312 0.0456649 0.0011639 -0.0044256 0.0112885 0.1087120
|
||||
|
||||
k-point: 16 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0053321 0.0011160 -0.0000000 -0.0000000 0.0309125 0.0064701 -0.0088648 -0.0018554 -0.0000000 -0.0000000
|
||||
2 -0.0396499 0.0069294 -0.0000000 0.0000000 -0.0000010 0.0000002 -0.0219657 0.0038389 -0.0000000 0.0000000
|
||||
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|
||||
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|
||||
5 -0.1645911 0.1099333 0.0000000 -0.0000000 0.0546346 -0.0364915 0.2735514 -0.1827100 0.0000000 -0.0000000
|
||||
6 -0.1926870 -0.2694113 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.1067490 -0.1492544 0.0000000 -0.0000000
|
||||
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|
||||
8 0.0000000 -0.0000000 0.0250357 -0.0745933 0.0000000 0.0000000 0.0000000 0.0000000 -0.0250357 0.0745933
|
||||
9 0.0255857 0.0565543 0.0000000 0.0000000 -0.0000000 0.0000000 0.0141745 0.0313312 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
25 -0.0075572 -0.0414088 -0.0000000 0.0000000 -0.0237613 -0.1301976 0.0125601 0.0688218 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
29 -0.0000000 0.0000000 0.0010454 -0.0093485 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0010454 -0.0093485
|
||||
30 -0.0004716 0.0122591 0.0000000 0.0000000 0.0058576 -0.1522723 0.0007837 -0.0203746 0.0000000 -0.0000000
|
||||
31 0.0720647 0.0032700 0.0000008 0.0000011 0.0000016 0.0000011 0.0399222 0.0018108 -0.0000007 -0.0000008
|
||||
32 -0.0113687 0.0242245 -0.0000018 -0.0000410 -0.0296064 0.0630651 0.0189143 -0.0402654 -0.0000040 0.0000379
|
||||
|
||||
k-point: 17 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0000012 0.0000006 -0.0182544 0.0087534 0.0182547 -0.0087535 -0.0000005 0.0000002 0.0182550 -0.0087537
|
||||
2 -0.0068356 0.0018972 0.0097840 -0.0027257 0.0080009 -0.0022308 -0.0393785 0.0109746 0.0017821 -0.0004946
|
||||
3 -0.0229416 -0.0338348 0.0020909 0.0030868 -0.0038918 -0.0057367 0.0039875 0.0058673 0.0059818 0.0088221
|
||||
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|
||||
5 -0.0000000 0.0000000 -0.0554322 0.0880748 0.0554322 -0.0880748 0.0000000 -0.0000000 0.0554322 -0.0880748
|
||||
6 -0.2470736 -0.2615075 0.0185661 0.0196330 -0.0390339 -0.0413320 0.0506891 0.0537383 0.0576000 0.0609650
|
||||
7 -0.0591314 0.0442796 0.0650689 -0.0486516 0.0512837 -0.0383287 -0.2881502 0.2154090 0.0137852 -0.0103229
|
||||
8 0.0261374 -0.0410775 0.0481449 -0.0752351 -0.0596682 0.0942039 -0.0016129 0.0026550 0.1078131 -0.1694390
|
||||
9 0.0030606 0.0005325 0.1782452 0.0273464 0.1656208 0.0251498 0.0481304 0.0073478 0.0126244 0.0021966
|
||||
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|
||||
11 -0.0000001 -0.0000000 0.1922488 -0.0182892 -0.1922489 0.0182892 0.0000000 -0.0000000 -0.1922488 0.0182892
|
||||
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|
||||
13 -0.5493789 -0.1534987 -0.0482371 -0.0134839 0.0155716 0.0043445 -0.1623764 -0.0454304 -0.0638085 -0.0178284
|
||||
14 0.0000001 0.0000000 -0.3444105 -0.0118097 0.3444106 0.0118097 -0.0000001 -0.0000000 0.3444106 0.0118098
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
22 -0.0222375 0.0344618 -0.1443631 0.2237217 0.1419753 -0.2200216 -0.0001071 0.0001659 -0.2863420 0.4437490
|
||||
23 0.0315683 -0.0028358 -0.0171913 0.0015443 -0.0162652 0.0014611 0.6584121 -0.0591461 -0.0009261 0.0000832
|
||||
24 0.6584593 0.0586188 -0.0088566 -0.0007885 0.0104608 0.0009313 -0.0315706 -0.0028105 -0.0193175 -0.0017197
|
||||
25 0.0000000 -0.0000000 -0.0601793 0.0406235 0.0601793 -0.0406235 -0.0000000 0.0000000 0.0601793 -0.0406235
|
||||
26 -0.0000149 -0.0000039 0.0597724 0.0156959 0.0588197 0.0154456 -0.0010743 -0.0002821 0.0009527 0.0002504
|
||||
27 0.0000734 -0.0011082 -0.0022833 0.0344666 0.0023957 -0.0361691 -0.0000010 0.0000154 -0.0046789 0.0706357
|
||||
28 0.0001254 -0.0012059 -0.0058705 0.0564663 -0.0055819 0.0536910 0.0028730 -0.0276347 -0.0002887 0.0027754
|
||||
29 0.0277498 -0.0013702 -0.0295186 0.0014574 0.0343457 -0.0016961 -0.0012110 0.0000599 -0.0638643 0.0031535
|
||||
30 0.0000002 0.0000000 0.0630444 -0.0824023 -0.0630446 0.0824020 0.0000000 0.0000001 -0.0630450 0.0824022
|
||||
31 0.0000025 0.0000001 -0.0690514 -0.0014691 0.0690490 0.0014638 0.0000007 0.0000014 0.0690416 0.0014669
|
||||
32 0.0196957 -0.0143180 0.0443247 0.0643053 0.0889803 0.0318428 -0.0339416 -0.0244822 -0.0446635 0.0324638
|
||||
|
||||
k-point: 18 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0000013 -0.0000002 0.0200555 0.0027614 0.0200557 0.0027614 -0.0000005 -0.0000001 -0.0200561 -0.0027614
|
||||
2 0.0046997 0.0057823 0.0064272 0.0079059 -0.0052013 -0.0063975 0.0257473 0.0316700 0.0012253 0.0015075
|
||||
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|
||||
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|
||||
5 -0.0000000 0.0000000 0.0305967 -0.0994673 0.0305967 -0.0994673 -0.0000000 -0.0000000 -0.0305967 0.0994673
|
||||
6 -0.2895095 0.2136313 -0.0217709 0.0160637 -0.0457222 0.0337399 0.0593159 -0.0437757 -0.0674931 0.0498037
|
||||
7 -0.0537604 0.0504431 -0.0592369 0.0555883 0.0467038 -0.0438285 -0.2623652 0.2462084 -0.0125331 0.0117598
|
||||
8 0.0095098 0.0477108 -0.0172094 -0.0855380 -0.0220172 -0.1112625 -0.0006729 -0.0036006 -0.0392266 -0.1968005
|
||||
9 0.0021574 -0.0029602 -0.1084792 0.1453161 0.0995804 -0.1331056 0.0291218 -0.0389703 -0.0088988 0.0122106
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
17 -0.0332230 -0.1035207 -0.0030300 -0.0094415 -0.0037630 -0.0117250 0.0020695 0.0064480 -0.0067930 -0.0211665
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
22 -0.0065839 0.0404803 0.0431080 -0.2650430 0.0416691 -0.2561961 -0.0000645 0.0003967 0.0847781 -0.5212459
|
||||
23 0.0172223 0.0267639 0.0093412 0.0145165 -0.0088359 -0.0137313 0.3577204 0.5559070 0.0005053 0.0007852
|
||||
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|
||||
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|
||||
26 -0.0000032 -0.0000049 -0.0335333 -0.0515521 0.0333290 0.0512380 -0.0006057 -0.0009311 -0.0002043 -0.0003141
|
||||
27 -0.0010966 0.0001766 -0.0346273 0.0055780 -0.0352680 0.0056812 0.0000058 -0.0000009 -0.0698953 0.0112592
|
||||
28 -0.0004814 -0.0004632 0.0393747 0.0378886 -0.0404826 -0.0389546 0.0200334 0.0192773 -0.0011079 -0.0010659
|
||||
29 0.0271058 -0.0061832 0.0324891 -0.0074111 0.0298929 -0.0068191 0.0006513 -0.0001485 0.0623821 -0.0142302
|
||||
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|
||||
31 -0.0000019 0.0000069 -0.0680989 -0.0114299 -0.0681187 -0.0114504 0.0000054 0.0000052 0.0681041 0.0114644
|
||||
32 0.0333654 -0.0059155 0.0131528 0.0565689 0.0624937 -0.0699956 -0.0125627 0.0322279 0.0756474 -0.0134108
|
||||
|
||||
k-point: 19 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
31 -0.0471485 0.0927307 0.0000008 0.0000028 -0.0000003 -0.0000002 -0.0000003 0.0000008 -0.0000007 -0.0000008
|
||||
32 0.0433877 0.0117021 -0.0000007 -0.0000002 -0.0000047 -0.0000030 0.0000016 -0.0000003 0.0000002 -0.0000000
|
||||
|
||||
k-point: 20 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0032461 -0.0043755 0.0188171 -0.0253646 0.0000000 0.0000000 0.0053961 -0.0072736 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
26 0.0053763 -0.0313551 -0.0178893 0.1043323 -0.0000000 -0.0000000 0.0089355 -0.0521124 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
30 -0.0088953 -0.0084487 0.1104906 0.1049428 -0.0000000 -0.0000000 -0.0147841 -0.0140418 0.0000000 0.0000000
|
||||
31 0.0218770 -0.0687414 -0.0000018 -0.0000013 -0.0000046 -0.0000059 -0.0121217 0.0380809 0.0000051 0.0000064
|
||||
32 0.0199071 -0.0178891 0.0518198 -0.0465742 -0.0000122 0.0000144 0.0330839 -0.0297395 0.0000118 -0.0000176
|
||||
|
||||
k-point: 21 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0026547 -0.0047576 -0.0153890 0.0275794 -0.0000000 -0.0000000 0.0044130 -0.0079087 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
7 0.2204645 0.0804910 -0.0505480 -0.0184549 -0.0000000 0.0000000 0.3664135 0.1337766 -0.0000000 -0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
25 0.0102492 0.0408259 -0.0322255 -0.1283648 0.0000000 0.0000000 0.0170342 0.0678530 0.0000000 0.0000000
|
||||
26 0.0080903 0.0307668 0.0269201 0.1023746 0.0000000 0.0000000 0.0134462 0.0511346 -0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
31 0.0171226 0.0700768 -0.0000002 -0.0000002 0.0000004 -0.0000001 -0.0094860 -0.0388225 0.0000002 -0.0000001
|
||||
32 0.0185988 0.0192520 -0.0484134 -0.0501112 -0.0000018 -0.0000008 0.0309097 0.0319949 -0.0000014 -0.0000009
|
||||
|
||||
k-point: 22 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0047804 0.0026124 -0.0000000 -0.0000000 -0.0277142 0.0151450 0.0079476 -0.0043431 0.0000000 0.0000000
|
||||
2 0.0402198 -0.0015802 0.0000000 -0.0000000 0.0000010 -0.0000000 0.0222815 -0.0008754 0.0000000 0.0000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
22 -0.0217126 0.0022331 -0.0000000 0.0000000 0.5892905 -0.0606063 0.0360866 -0.0037114 -0.0000000 0.0000000
|
||||
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|
||||
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|
||||
25 0.0383226 -0.0174121 0.0000000 -0.0000000 0.1204938 -0.0547472 -0.0636924 0.0289391 -0.0000000 0.0000000
|
||||
26 0.0256340 -0.0188400 0.0000000 -0.0000000 -0.0852957 0.0626889 -0.0426039 0.0313122 -0.0000000 0.0000000
|
||||
27 0.0719668 -0.0450953 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0398697 -0.0249829 0.0000000 -0.0000000
|
||||
28 0.0000000 0.0000000 -0.0240939 -0.0120908 0.0000000 0.0000000 -0.0000000 0.0000000 0.0240939 0.0120908
|
||||
29 -0.0000000 -0.0000000 0.0094035 0.0002481 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0094035 0.0002481
|
||||
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|
||||
31 0.0629562 0.0352185 -0.0000026 -0.0000018 0.0000010 0.0000012 0.0348770 0.0195116 0.0000029 0.0000024
|
||||
32 -0.0267612 0.0002606 0.0000155 0.0000047 -0.0696661 0.0006679 0.0444795 -0.0004240 -0.0000188 -0.0000077
|
||||
|
||||
k-point: 23 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000012 -0.0000005 -0.0189689 0.0070731 -0.0189691 0.0070731 0.0000005 -0.0000002 0.0189695 -0.0070733
|
||||
2 0.0073303 0.0013024 0.0100325 0.0017748 -0.0081204 -0.0014351 0.0401932 0.0071071 0.0019111 0.0003396
|
||||
3 -0.0142975 0.0382307 -0.0012767 0.0034097 -0.0024519 0.0065602 0.0026021 -0.0069756 -0.0037279 0.0099683
|
||||
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|
||||
5 -0.0000000 0.0000000 0.0965144 -0.0389213 0.0965144 -0.0389213 0.0000000 -0.0000000 -0.0965144 0.0389213
|
||||
6 0.3597918 -0.0002831 0.0270499 -0.0000233 0.0568280 -0.0000427 -0.0737462 0.0000481 0.0838779 -0.0000660
|
||||
7 -0.0567868 0.0470506 -0.0625609 0.0518221 0.0493222 -0.0408532 -0.2770815 0.2295127 -0.0132387 0.0109689
|
||||
8 0.0176476 -0.0453359 -0.0316667 0.0813156 -0.0411272 0.1056888 -0.0013242 0.0034115 -0.0727939 0.1870044
|
||||
9 0.0008954 -0.0035482 -0.0442047 0.1758647 0.0405115 -0.1612287 0.0118576 -0.0471824 -0.0036932 0.0146360
|
||||
10 -0.0000000 -0.0000000 -0.0493534 -0.0585077 -0.0493534 -0.0585077 -0.0000000 0.0000000 0.0493534 0.0585077
|
||||
11 -0.0000001 0.0000000 -0.0858148 0.1730027 -0.0858148 0.1730027 0.0000000 -0.0000000 0.0858148 -0.1730027
|
||||
12 0.1651927 0.0248601 0.0471902 0.0070978 -0.0663769 -0.0099853 -0.5645275 -0.0849180 -0.0191865 -0.0028874
|
||||
13 0.5629683 0.0947052 -0.0492641 -0.0082863 -0.0161230 -0.0027134 0.1647399 0.0277019 -0.0653869 -0.0109997
|
||||
14 0.0000001 -0.0000000 0.1860630 -0.2900667 0.1860631 -0.2900667 -0.0000000 0.0000000 -0.1860630 0.2900667
|
||||
15 -0.0592601 0.0885243 -0.1400503 0.2090240 -0.1399322 0.2092216 -0.0000144 -0.0000241 -0.2799825 0.4182455
|
||||
16 0.0000263 0.0000100 0.3149538 -0.3013612 -0.3148297 0.3014086 0.0769594 -0.0736584 0.0001241 0.0000475
|
||||
17 0.0824409 -0.0708788 0.0075189 -0.0064645 0.0093375 -0.0080279 -0.0051350 0.0044145 0.0168564 -0.0144923
|
||||
18 0.0064517 -0.0020573 0.0190014 -0.0060584 -0.0176823 0.0056377 0.1035836 -0.0330263 0.0013192 -0.0004206
|
||||
19 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
20 0.0000002 0.0000000 -0.3619872 -0.0526606 -0.3619873 -0.0526607 -0.0000000 -0.0000000 0.3619824 0.0526599
|
||||
21 -0.0003717 -0.0001527 -0.4206433 -0.1728031 0.4254299 0.1747695 0.0379359 0.0155843 0.0047868 0.0019665
|
||||
22 0.0382358 -0.0148333 -0.2503472 0.0971203 -0.2419909 0.0938785 0.0003747 -0.0001454 -0.4923445 0.1910013
|
||||
23 -0.0284015 0.0143620 -0.0154047 0.0077898 0.0145715 -0.0073684 -0.5899221 0.2983092 -0.0008332 0.0004213
|
||||
24 -0.2156301 -0.6249001 -0.0028993 -0.0084021 -0.0034268 -0.0099308 0.0103814 0.0300855 -0.0063260 -0.0183329
|
||||
25 -0.0000000 -0.0000000 -0.0683517 -0.0244921 -0.0683517 -0.0244921 0.0000000 0.0000000 0.0683517 0.0244921
|
||||
26 -0.0000045 0.0000038 -0.0471701 0.0394599 0.0468827 -0.0392195 -0.0008520 0.0007127 -0.0002874 0.0002404
|
||||
27 0.0010771 -0.0002714 0.0340106 -0.0085698 0.0346399 -0.0087283 -0.0000057 0.0000014 0.0686505 -0.0172981
|
||||
28 0.0001403 0.0006529 -0.0114806 -0.0534241 0.0118035 0.0549268 -0.0058412 -0.0271815 0.0003229 0.0015027
|
||||
29 -0.0278002 -0.0003235 -0.0333211 -0.0003877 -0.0306591 -0.0003568 -0.0006678 -0.0000078 -0.0639802 -0.0007445
|
||||
30 0.0000000 0.0000001 -0.1021844 -0.0179748 -0.1021843 -0.0179748 -0.0000000 0.0000000 0.1021844 0.0179750
|
||||
31 0.0000021 -0.0000023 0.0455645 -0.0519033 0.0455620 -0.0519065 0.0000007 0.0000009 -0.0455568 0.0518965
|
||||
32 0.0103452 0.0118029 0.0891134 -0.0324630 -0.0656570 0.0592264 0.0394085 -0.0233460 0.0234589 0.0267635
|
||||
|
||||
k-point: 24 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000011 -0.0000007 0.0170600 -0.0108998 -0.0170602 0.0108999 0.0000004 -0.0000003 -0.0170605 0.0109001
|
||||
2 0.0038645 0.0059566 -0.0055370 -0.0085153 -0.0045289 -0.0069615 0.0222873 0.0342680 -0.0010075 -0.0015529
|
||||
3 0.0408164 -0.0022443 -0.0037212 0.0002028 0.0069230 -0.0003825 -0.0070892 0.0003979 -0.0106425 0.0005852
|
||||
4 0.0000001 -0.0000001 0.1745731 -0.0065043 -0.1745730 0.0065044 -0.0000000 -0.0000001 -0.1745729 0.0065043
|
||||
5 0.0000000 0.0000000 0.1028571 -0.0158214 -0.1028571 0.0158214 -0.0000000 -0.0000000 -0.1028571 0.0158214
|
||||
6 0.3589701 0.0209786 -0.0267858 -0.0013967 0.0569006 0.0034940 -0.0745799 -0.0051941 -0.0836863 -0.0048907
|
||||
7 0.0033831 -0.0746840 -0.0044885 0.0811881 -0.0036999 0.0637771 0.0202787 -0.3590103 -0.0007887 0.0174110
|
||||
8 0.0310173 -0.0375320 0.0571143 -0.0688301 -0.0708279 0.0859843 -0.0019195 0.0024010 0.1279421 -0.1548143
|
||||
9 0.0006867 -0.0029963 0.0375101 -0.1763259 0.0346776 -0.1639665 0.0101040 -0.0476302 0.0028325 -0.0123594
|
||||
10 0.0000000 -0.0000000 -0.0762350 0.0068652 0.0762350 -0.0068652 -0.0000000 -0.0000000 0.0762350 -0.0068652
|
||||
11 0.0000001 -0.0000000 -0.1776099 0.0758211 0.1776099 -0.0758211 -0.0000000 0.0000000 0.1776099 -0.0758210
|
||||
12 -0.0099881 -0.1683987 0.0026681 0.0475023 0.0038281 0.0670614 0.0322919 0.5694808 -0.0011601 -0.0195589
|
||||
13 -0.4819394 -0.3050993 -0.0423012 -0.0268316 0.0136747 0.0086048 -0.1422986 -0.0906033 -0.0559756 -0.0354363
|
||||
14 -0.0000001 0.0000001 0.3083102 -0.1539574 -0.3083103 0.1539574 0.0000001 0.0000000 -0.3083103 0.1539574
|
||||
15 -0.0200281 0.1027955 0.0627002 -0.3211280 -0.0319254 0.1645438 -0.0037607 0.0191346 0.0946255 -0.4856717
|
||||
16 0.0004012 0.0194965 0.0071658 0.3823791 0.0090616 0.4744930 -0.0019830 -0.1047096 -0.0018957 -0.0921139
|
||||
17 0.0796578 -0.0188076 -0.0205315 0.0048476 -0.0042442 0.0010021 0.0699588 -0.0165177 -0.0162873 0.0038455
|
||||
18 -0.0716521 -0.0057489 -0.0071214 -0.0005714 -0.0217719 -0.0017468 0.0815858 0.0065458 0.0146504 0.0011755
|
||||
19 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
20 -0.0000002 -0.0000001 -0.3162085 -0.1839023 0.3162086 0.1839023 0.0000000 0.0000000 0.3162043 0.1838998
|
||||
21 -0.0001707 -0.0000993 0.3942547 0.2293009 0.3964525 0.2305790 0.0354534 0.0206199 -0.0021980 -0.0012783
|
||||
22 0.0284314 0.0295598 0.1845727 0.1918985 -0.1815200 -0.1887244 0.0001369 0.0001423 0.3660974 0.3806279
|
||||
23 0.0266548 0.0171499 -0.0145155 -0.0093394 -0.0137336 -0.0088363 0.5559330 0.3576915 -0.0007820 -0.0005031
|
||||
24 -0.0480363 0.6593158 0.0006461 -0.0088681 -0.0007631 0.0104744 0.0023031 -0.0316116 0.0014093 -0.0193426
|
||||
25 0.0000000 0.0000000 -0.0316647 -0.0653388 0.0316647 0.0653388 -0.0000000 -0.0000000 0.0316647 0.0653389
|
||||
26 0.0000112 -0.0000106 -0.0449307 0.0424303 -0.0442145 0.0417540 0.0008075 -0.0007626 -0.0007162 0.0006764
|
||||
27 -0.0009837 -0.0005156 0.0305936 0.0160371 -0.0321047 -0.0168293 0.0000137 0.0000072 0.0626984 0.0328665
|
||||
28 0.0011100 0.0004871 -0.0519849 -0.0228135 -0.0494302 -0.0216924 0.0254416 0.0111650 -0.0025547 -0.0011211
|
||||
29 0.0257362 0.0104680 -0.0273770 -0.0111353 0.0318531 0.0129560 -0.0011229 -0.0004567 -0.0592301 -0.0240913
|
||||
30 -0.0000000 -0.0000002 0.1016188 0.0209369 -0.1016191 -0.0209369 0.0000001 0.0000000 -0.1016187 -0.0209363
|
||||
31 -0.0000084 -0.0000109 -0.0307499 0.0618584 0.0307277 -0.0618461 0.0000061 -0.0000029 0.0307682 -0.0618160
|
||||
32 -0.0010108 -0.0211936 0.0860420 0.0339104 0.0837422 -0.0141492 -0.0432301 -0.0050303 0.0022917 0.0480537
|
||||
|
||||
k-point: 25 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0011294 -0.0053293 0.0000000 -0.0000000 0.0065478 0.0308962 0.0018777 0.0088601 -0.0000000 0.0000000
|
||||
2 -0.0367806 -0.0163499 0.0000000 0.0000000 0.0000009 0.0000004 -0.0203762 -0.0090577 -0.0000000 -0.0000000
|
||||
3 0.0000000 0.0000000 0.0024780 -0.0051309 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0024780 -0.0051309
|
||||
4 0.0067748 -0.0102782 0.0000001 -0.0000001 0.1871648 -0.2839501 -0.0112597 0.0170823 -0.0000002 0.0000001
|
||||
5 -0.1948878 -0.0345587 0.0000000 0.0000000 -0.0646913 -0.0114715 0.3239048 0.0574367 -0.0000000 -0.0000000
|
||||
6 -0.3192239 0.0883562 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.1768507 0.0489495 0.0000000 0.0000000
|
||||
7 -0.1731328 0.1584565 -0.0000000 -0.0000000 0.0396958 -0.0363308 0.2877478 -0.2633558 -0.0000000 0.0000000
|
||||
8 -0.0000000 0.0000000 0.0741968 0.0261872 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0741969 0.0261873
|
||||
9 -0.0232033 0.0575728 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0128547 0.0318954 0.0000000 0.0000000
|
||||
10 -0.0017615 0.0018831 0.0000000 0.0000000 -0.0755858 0.0808035 0.0029276 -0.0031297 -0.0000000 -0.0000000
|
||||
11 -0.1065677 -0.0200978 0.0000000 0.0000000 -0.3442878 -0.0649297 0.1771163 0.0334026 -0.0000000 -0.0000001
|
||||
12 -0.0815007 0.0063631 -0.0000001 -0.0000001 0.5446573 -0.0425236 0.1354561 -0.0105757 0.0000001 0.0000001
|
||||
13 0.3857673 0.3021884 -0.0000000 -0.0000000 -0.0000007 -0.0000005 0.2137158 0.1674128 0.0000000 0.0000001
|
||||
14 0.0000001 -0.0000000 -0.0788943 -0.3112870 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0788943 -0.3112871
|
||||
15 0.0000001 -0.0000000 0.3575089 -0.2152041 0.0000001 -0.0000000 -0.0000001 0.0000000 -0.3575089 0.2152040
|
||||
16 -0.0215556 -0.0329924 -0.0000000 -0.0000001 0.0017235 0.0026381 0.0358254 0.0548336 0.0000000 0.0000001
|
||||
17 0.0000000 -0.0000000 0.0313262 -0.2577940 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0313262 -0.2577940
|
||||
18 -0.1493548 -0.0209011 0.0000000 0.0000000 0.0000000 0.0000000 -0.0827429 -0.0115793 0.0000000 0.0000000
|
||||
19 0.0183594 -0.0508653 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0101712 -0.0281795 0.0000000 -0.0000000
|
||||
20 0.0000000 -0.0000000 0.3541633 -0.4200440 0.0000000 -0.0000000 -0.0000000 0.0000000 0.3541611 -0.4200415
|
||||
21 0.0000000 -0.0000000 0.5009852 -0.2240017 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.5009882 0.2240031
|
||||
22 -0.0214447 0.0040681 -0.0000000 0.0000000 -0.5820188 0.1104112 0.0356413 -0.0067613 0.0000000 -0.0000000
|
||||
23 -0.2731518 0.2743610 0.0000000 -0.0000000 0.0060497 -0.0060765 0.4539802 -0.4559899 -0.0000000 0.0000000
|
||||
24 0.2930479 -0.4588350 -0.0000000 0.0000000 -0.0000000 0.0000000 0.1623492 -0.2541955 -0.0000000 0.0000000
|
||||
25 -0.0198079 0.0371409 -0.0000000 0.0000000 0.0622801 -0.1167785 0.0329209 -0.0617285 -0.0000000 0.0000000
|
||||
26 -0.0238652 -0.0210357 -0.0000000 -0.0000000 -0.0794100 -0.0699951 0.0396641 0.0349615 0.0000000 0.0000000
|
||||
27 -0.0441638 0.0725421 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0244668 0.0401885 0.0000000 -0.0000000
|
||||
28 0.0000000 -0.0000000 0.0062007 -0.0262346 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0062007 -0.0262346
|
||||
29 0.0000000 0.0000000 -0.0070397 -0.0062393 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0070397 0.0062393
|
||||
30 0.0001200 0.0122675 -0.0000000 0.0000000 0.0014904 0.1523776 -0.0001994 -0.0203887 0.0000000 -0.0000000
|
||||
31 -0.0456883 -0.0558262 0.0000042 0.0000059 0.0000014 0.0000006 -0.0253103 -0.0309274 0.0000041 0.0000055
|
||||
32 -0.0004467 -0.0267625 -0.0000020 0.0000071 0.0011695 0.0696590 0.0007488 0.0444736 -0.0000009 0.0000050
|
||||
|
||||
k-point: 26 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000012 -0.0000004 -0.0191625 0.0065305 0.0191627 -0.0065306 0.0000005 -0.0000002 -0.0191631 0.0065307
|
||||
2 -0.0056443 0.0056448 -0.0072388 0.0072362 -0.0057665 0.0057638 -0.0287959 0.0287839 0.0014715 -0.0014716
|
||||
3 0.0402586 -0.0060794 0.0034669 -0.0005240 -0.0070319 0.0010614 -0.0078934 0.0011899 -0.0104970 0.0015852
|
||||
4 -0.0000001 0.0000000 0.1122925 -0.1338217 -0.1122925 0.1338219 0.0000001 0.0000001 0.1122925 -0.1338219
|
||||
5 -0.0000000 -0.0000000 0.0177040 0.1025498 -0.0177040 -0.1025498 0.0000000 0.0000000 0.0177040 0.1025498
|
||||
6 -0.2813362 -0.2242746 -0.0211422 -0.0168707 0.0444455 0.0354143 0.0577113 0.0459237 0.0655876 0.0522849
|
||||
7 0.0696396 -0.0242882 0.0766848 -0.0268126 0.0604498 -0.0211503 0.3396176 -0.1187814 -0.0162350 0.0056623
|
||||
8 -0.0468255 -0.0130512 0.0822560 0.0230789 -0.1108924 -0.0307553 0.0040082 0.0010745 -0.1931485 -0.0538342
|
||||
9 0.0008680 -0.0040579 -0.0364289 0.1785265 -0.0328484 0.1617881 0.0096966 -0.0476333 0.0035805 -0.0167383
|
||||
10 0.0000000 -0.0000000 0.0665544 0.0378078 -0.0665544 -0.0378078 -0.0000000 -0.0000000 0.0665544 0.0378078
|
||||
11 -0.0000001 0.0000000 -0.1286532 0.1440226 0.1286532 -0.1440225 0.0000000 0.0000000 -0.1286532 0.1440226
|
||||
12 0.1622172 -0.0388976 0.0464254 -0.0111339 0.0652665 -0.0156517 -0.5552056 0.1331479 0.0188409 -0.0045178
|
||||
13 0.3859999 -0.4206967 -0.0337600 0.0367953 0.0110728 -0.0120674 0.1127752 -0.1229195 0.0448326 -0.0488625
|
||||
14 0.0000001 -0.0000001 0.2112891 -0.2722409 -0.2112891 0.2722408 -0.0000001 -0.0000000 0.2112891 -0.2722409
|
||||
15 -0.0522528 0.0907230 -0.0833265 0.1444960 0.1635490 -0.2841377 0.0098032 -0.0170642 0.2468755 -0.4286337
|
||||
16 -0.0160459 0.0113938 -0.3869096 0.2753146 -0.3110985 0.2214831 -0.0852965 0.0607086 0.0758111 -0.0538314
|
||||
17 0.0753920 -0.0294484 -0.0043170 0.0016862 -0.0197322 0.0077074 -0.0679076 0.0265245 -0.0154151 0.0060212
|
||||
18 0.0458969 -0.0566433 0.0137151 -0.0169263 0.0043307 -0.0053446 0.0509559 -0.0628862 -0.0093844 0.0115817
|
||||
19 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
20 0.0000001 -0.0000002 -0.1521812 0.3326391 0.1521812 -0.3326391 -0.0000000 0.0000000 -0.1521792 0.3326347
|
||||
21 0.0002321 -0.0005562 0.1746142 -0.4184644 0.1776027 -0.4256265 -0.0157926 0.0378470 0.0029886 -0.0071622
|
||||
22 0.0381021 -0.0151667 -0.2515530 0.1001313 0.2390641 -0.0951602 0.0005600 -0.0002229 0.4906235 -0.1952940
|
||||
23 -0.0313632 -0.0055780 -0.0169959 -0.0030228 -0.0160758 -0.0028591 -0.6508423 -0.1157539 0.0009201 0.0001636
|
||||
24 0.1519296 0.6433599 0.0020426 0.0086496 -0.0024146 -0.0102249 -0.0073213 -0.0310027 -0.0044572 -0.0188745
|
||||
25 -0.0000000 0.0000000 0.0002408 0.0726069 -0.0002408 -0.0726069 0.0000000 -0.0000000 0.0002408 0.0726069
|
||||
26 -0.0000026 -0.0000024 0.0446110 0.0418946 0.0447758 0.0420495 0.0008097 0.0007604 0.0001648 0.0001549
|
||||
27 0.0007733 0.0007974 0.0247791 0.0255529 -0.0245064 -0.0252718 0.0000025 0.0000025 -0.0492855 -0.0508247
|
||||
28 0.0024849 0.0003695 -0.0517415 -0.0076965 -0.0574603 -0.0085469 -0.0273950 -0.0040749 -0.0057188 -0.0008504
|
||||
29 0.0268586 0.0067605 0.0357622 0.0090017 -0.0260511 -0.0065570 0.0024362 0.0006133 -0.0618133 -0.0155587
|
||||
30 -0.0000001 0.0000001 -0.0820222 0.0635386 0.0820219 -0.0635388 -0.0000001 0.0000001 -0.0820216 0.0635382
|
||||
31 -0.0000016 0.0000019 -0.0405072 -0.0559369 0.0405032 0.0559370 -0.0000010 0.0000002 -0.0405001 -0.0559427
|
||||
32 0.0133755 0.0142384 0.0142337 -0.0708539 -0.0160971 -0.1031382 -0.0004727 -0.0443005 -0.0303250 -0.0322871
|
||||
|
||||
k-point: 27 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0000010 -0.0000008 -0.0160998 -0.0122737 -0.0161000 -0.0122738 -0.0000004 -0.0000003 -0.0161003 -0.0122740
|
||||
2 -0.0075954 -0.0008693 0.0101398 0.0011603 -0.0081586 -0.0009335 -0.0405154 -0.0046361 -0.0019802 -0.0002266
|
||||
3 -0.0277354 0.0298954 0.0024423 -0.0026325 0.0047906 -0.0051637 0.0051994 -0.0056046 -0.0072317 0.0077949
|
||||
4 0.0000000 -0.0000001 0.1239800 0.1230727 0.1239800 0.1230727 0.0000000 0.0000000 0.1239800 0.1230726
|
||||
5 -0.0000000 -0.0000000 -0.0831865 -0.0625292 -0.0831865 -0.0625292 0.0000000 0.0000000 -0.0831865 -0.0625292
|
||||
6 0.2814453 -0.2241092 -0.0211445 0.0168364 -0.0444686 0.0354100 -0.0577628 0.0459979 0.0656131 -0.0522464
|
||||
7 -0.0326790 0.0662150 0.0359538 -0.0728551 -0.0283354 0.0574184 -0.1592138 0.3226257 -0.0076184 0.0154367
|
||||
8 -0.0174318 0.0454172 -0.0312500 0.0813709 -0.0406539 0.1059686 0.0013163 -0.0034429 0.0719039 -0.1873395
|
||||
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|
||||
10 -0.0000000 -0.0000000 -0.0765179 -0.0019803 -0.0765179 -0.0019803 -0.0000000 -0.0000000 -0.0765179 -0.0019803
|
||||
11 0.0000001 0.0000000 -0.1913920 -0.0257530 -0.1913920 -0.0257530 -0.0000000 -0.0000000 -0.1913920 -0.0257530
|
||||
12 -0.1149507 -0.1226732 0.0325665 0.0347542 -0.0459177 -0.0490024 0.3901350 0.4163429 0.0133511 0.0142481
|
||||
13 0.5559247 0.1284306 0.0487605 0.0112647 0.0158085 0.0036521 0.1638000 0.0378409 -0.0645688 -0.0149168
|
||||
14 0.0000001 0.0000000 -0.3319918 -0.0924100 -0.3319918 -0.0924100 -0.0000000 -0.0000000 -0.3319918 -0.0924100
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
19 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||||
20 -0.0000003 0.0000000 -0.3644791 0.0310293 -0.3644792 0.0310293 0.0000000 -0.0000000 -0.3644743 0.0310289
|
||||
21 -0.0003610 -0.0001685 0.4121180 0.1923052 -0.4167665 -0.1944743 0.0371652 0.0173423 0.0046487 0.0021692
|
||||
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|
||||
23 0.0078536 0.0307377 -0.0042730 -0.0167237 0.0040425 0.0158219 0.1636465 0.6404863 0.0002304 0.0009018
|
||||
24 -0.6335228 0.1888169 0.0085205 -0.0025395 0.0100654 -0.0029999 0.0304035 -0.0090615 -0.0185859 0.0055394
|
||||
25 0.0000000 0.0000000 -0.0465432 -0.0557274 -0.0465432 -0.0557274 -0.0000000 -0.0000000 -0.0465432 -0.0557274
|
||||
26 -0.0000041 -0.0000044 0.0419175 0.0450068 -0.0416555 -0.0447255 -0.0007570 -0.0008128 -0.0002621 -0.0002813
|
||||
27 0.0006143 -0.0009254 -0.0193933 0.0292141 -0.0197617 0.0297689 -0.0000033 0.0000050 0.0391549 -0.0589831
|
||||
28 0.0005088 -0.0004181 0.0422256 -0.0347011 -0.0433965 0.0356632 -0.0214796 0.0176520 0.0011709 -0.0009621
|
||||
29 -0.0247339 -0.0126965 0.0296293 0.0152094 0.0272940 0.0140108 -0.0005858 -0.0003007 -0.0569233 -0.0292202
|
||||
30 0.0000002 0.0000003 -0.0299298 -0.0993439 -0.0299292 -0.0993424 0.0000003 0.0000004 -0.0299296 -0.0993417
|
||||
31 0.0000022 -0.0000013 -0.0604489 -0.0334085 -0.0604392 -0.0334177 0.0000025 -0.0000025 -0.0604359 -0.0334172
|
||||
32 -0.0305247 0.0239209 -0.0001283 0.0179839 0.0693393 -0.0722246 0.0176880 -0.0229697 -0.0692146 0.0542397
|
||||
|
||||
@ -1,10 +1,10 @@
|
||||
density matrix: [[[[ 0.54239246 -0.00069108 0.00000947 -0.0006764 -0.00000019]
|
||||
[-0.00069108 0.54295558 0.00000486 0.0008286 -0.00002492]
|
||||
[ 0.00000947 0.00000486 0.57155761 0.00000454 0.00000002]
|
||||
[-0.0006764 0.0008286 0.00000454 0.5466635 0.00002474]
|
||||
[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284183]]]]
|
||||
overlap matrix: [[[[ 1.00000008 -0. -0. -0. -0. ]
|
||||
[-0. 1.00000008 0. 0. 0. ]
|
||||
[-0. 0. 1.00000008 0. -0. ]
|
||||
[-0. 0. 0. 1.00000008 -0. ]
|
||||
[-0. 0. -0. -0. 1.00000008]]]]
|
||||
density matrix: [[[[ 0.54239247 -0.00069108 0.00000946 -0.0006764 -0.00000019]
|
||||
[-0.00069108 0.54295558 0.00000486 0.00082858 -0.00002492]
|
||||
[ 0.00000946 0.00000486 0.57155761 0.00000454 0.00000002]
|
||||
[-0.0006764 0.00082858 0.00000454 0.5466635 0.00002474]
|
||||
[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284184]]]]
|
||||
overlap matrix: [[[[ 1.00000008 0. -0. 0. 0. ]
|
||||
[ 0. 1.00000008 -0. -0. 0. ]
|
||||
[-0. -0. 1.00000008 -0. -0. ]
|
||||
[ 0. -0. -0. 1.00000008 -0. ]
|
||||
[ 0. 0. -0. -0. 1.00000008]]]]
|
||||
|
||||
@ -1,22 +1,22 @@
|
||||
density matrix: [[[[ 0.47525736 0. -0. -0.00000002 0. ]
|
||||
[ 0. 0.47423693 0.00000001 0.00000002 -0.00000001]
|
||||
[-0. 0.00000001 0.48431167 -0. -0.0000001 ]
|
||||
[-0.00000002 0.00000002 -0. 0.47433385 -0. ]
|
||||
[ 0. -0.00000001 -0.0000001 -0. 0.48394721]]
|
||||
density matrix: [[[[ 0.47201054 -0.00000008 0.00000001 -0.00000001 0. ]
|
||||
[-0.00000008 0.47098247 0.00000001 -0.00000002 -0.00000001]
|
||||
[ 0.00000001 0.00000001 0.48430552 -0. -0.00000005]
|
||||
[-0.00000001 -0.00000002 -0. 0.47103117 -0.00000001]
|
||||
[ 0. -0.00000001 -0.00000005 -0.00000001 0.48394118]]
|
||||
|
||||
[[ 0.47456722 0.00000001 0. 0.00000001 -0. ]
|
||||
[ 0.00000001 0.47351901 0. -0. -0.00000001]
|
||||
[ 0. 0. 0.4843115 0. 0.00000009]
|
||||
[ 0.00000001 -0. 0. 0.47342511 0. ]
|
||||
[-0. -0.00000001 0.00000009 0. 0.48394732]]]]
|
||||
overlap matrix: [[[[ 1. 0. 0. 0. 0.]
|
||||
[ 0. 1. -0. 0. -0.]
|
||||
[ 0. -0. 1. -0. -0.]
|
||||
[ 0. 0. -0. 1. 0.]
|
||||
[ 0. -0. -0. 0. 1.]]
|
||||
[[ 0.47781622 -0.00000001 0.00000001 0.00000001 0. ]
|
||||
[-0.00000001 0.47677426 0.00000001 -0.00000009 -0.00000001]
|
||||
[ 0.00000001 0.00000001 0.48431753 -0. 0.00000005]
|
||||
[ 0.00000001 -0.00000009 -0. 0.47672506 -0. ]
|
||||
[ 0. -0.00000001 0.00000005 -0. 0.48395325]]]]
|
||||
overlap matrix: [[[[ 1. -0. 0. -0. 0.]
|
||||
[-0. 1. -0. 0. 0.]
|
||||
[ 0. -0. 1. 0. -0.]
|
||||
[-0. 0. 0. 1. 0.]
|
||||
[ 0. 0. -0. 0. 1.]]
|
||||
|
||||
[[ 1. -0. -0. 0. -0.]
|
||||
[-0. 1. -0. 0. -0.]
|
||||
[-0. -0. 1. -0. 0.]
|
||||
[ 0. 0. -0. 1. 0.]
|
||||
[-0. -0. 0. 0. 1.]]]]
|
||||
[[ 1. -0. -0. -0. 0.]
|
||||
[-0. 1. 0. -0. 0.]
|
||||
[-0. 0. 1. 0. -0.]
|
||||
[-0. -0. 0. 1. -0.]
|
||||
[ 0. 0. -0. -0. 1.]]]]
|
||||
|
||||
@ -1,22 +1,22 @@
|
||||
density matrix: [[[[ 0.53073815 0.00000001 -0. -0.00000002 0. ]
|
||||
[ 0.00000001 0.53074869 0. 0.00000002 -0.00000001]
|
||||
[-0. 0. 0.54606387 -0. -0.0000001 ]
|
||||
[-0.00000002 0.00000002 -0. 0.5308456 -0. ]
|
||||
[ 0. -0.00000001 -0.0000001 -0. 0.54513241]]
|
||||
density matrix: [[[[ 0.52749193 -0.00000008 0.00000001 -0.00000001 -0. ]
|
||||
[-0.00000008 0.52749483 0.00000001 -0.00000002 -0.00000001]
|
||||
[ 0.00000001 0.00000001 0.54605781 -0. -0.00000005]
|
||||
[-0.00000001 -0.00000002 -0. 0.52754354 -0.00000001]
|
||||
[-0. -0.00000001 -0.00000005 -0.00000001 0.54512648]]
|
||||
|
||||
[[ 0.53004807 0.00000002 0. 0.00000001 -0. ]
|
||||
[ 0.00000002 0.53003083 0. -0.00000001 -0. ]
|
||||
[ 0. 0. 0.54606372 0. 0.00000009]
|
||||
[ 0.00000001 -0.00000001 0. 0.52993693 0. ]
|
||||
[-0. -0. 0.00000009 0. 0.54513254]]]]
|
||||
overlap matrix: [[[[ 1. -0. -0. -0. -0.]
|
||||
[-0. 1. 0. 0. -0.]
|
||||
[-0. 0. 1. 0. -0.]
|
||||
[-0. 0. 0. 1. 0.]
|
||||
[-0. -0. -0. 0. 1.]]
|
||||
[[ 0.53329644 -0.00000001 0.00000001 0.00000001 0. ]
|
||||
[-0.00000001 0.53328545 0. -0.00000009 -0.00000001]
|
||||
[ 0.00000001 0. 0.54606967 -0. 0.00000005]
|
||||
[ 0.00000001 -0.00000009 -0. 0.53323625 -0. ]
|
||||
[ 0. -0.00000001 0.00000005 -0. 0.54513838]]]]
|
||||
overlap matrix: [[[[ 1. 0. -0. 0. 0.]
|
||||
[ 0. 1. -0. 0. 0.]
|
||||
[-0. -0. 1. 0. 0.]
|
||||
[ 0. 0. 0. 1. -0.]
|
||||
[ 0. 0. 0. -0. 1.]]
|
||||
|
||||
[[ 1. 0. -0. 0. 0.]
|
||||
[ 0. 1. 0. -0. -0.]
|
||||
[-0. 0. 1. -0. 0.]
|
||||
[ 0. -0. -0. 1. -0.]
|
||||
[ 0. -0. 0. -0. 1.]]]]
|
||||
[[ 1. -0. 0. 0. -0.]
|
||||
[-0. 1. -0. 0. 0.]
|
||||
[ 0. -0. 1. 0. 0.]
|
||||
[ 0. 0. 0. 1. -0.]
|
||||
[-0. 0. 0. -0. 1.]]]]
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
1.000000000000000E-004
|
||||
CAR
|
||||
unknown system
|
||||
13.00000000 -2.00000000 501 7.18104051 1.00000000
|
||||
13.00000000 -2.00000000 501 7.18103677 1.00000000
|
||||
-2.000 0.4000E+03 0.1200E+02
|
||||
-1.970 0.0000E+00 0.1200E+02
|
||||
-1.940 0.0000E+00 0.1200E+02
|
||||
@ -46,12 +46,12 @@
|
||||
-0.830 0.0000E+00 0.1200E+02
|
||||
-0.800 0.0000E+00 0.1200E+02
|
||||
-0.770 0.0000E+00 0.1200E+02
|
||||
-0.740 0.2488E-27 0.1200E+02
|
||||
-0.710 0.4836E-10 0.1200E+02
|
||||
-0.680 0.2483E-01 0.1200E+02
|
||||
-0.650 0.8302E+01 0.1225E+02
|
||||
-0.620 0.6672E-02 0.1225E+02
|
||||
-0.590 0.7903E-04 0.1225E+02
|
||||
-0.740 0.2515E-27 0.1200E+02
|
||||
-0.710 0.4869E-10 0.1200E+02
|
||||
-0.680 0.2487E-01 0.1200E+02
|
||||
-0.650 0.8304E+01 0.1225E+02
|
||||
-0.620 0.4638E-02 0.1225E+02
|
||||
-0.590 0.7870E-04 0.1225E+02
|
||||
-0.560 0.0000E+00 0.1225E+02
|
||||
-0.530 0.0000E+00 0.1225E+02
|
||||
-0.500 0.0000E+00 0.1225E+02
|
||||
@ -165,19 +165,19 @@
|
||||
2.740 0.0000E+00 0.1225E+02
|
||||
2.770 0.0000E+00 0.1225E+02
|
||||
2.800 0.0000E+00 0.1225E+02
|
||||
2.830 0.2888E-32 0.1225E+02
|
||||
2.860 0.6556E-13 0.1225E+02
|
||||
2.890 0.7723E-02 0.1225E+02
|
||||
2.920 0.1789E+02 0.1279E+02
|
||||
2.950 0.3208E+02 0.1375E+02
|
||||
2.980 0.2734E-01 0.1375E+02
|
||||
3.010 0.2610E-40 0.1375E+02
|
||||
3.040 0.2462E-18 0.1375E+02
|
||||
3.070 0.1786E-04 0.1375E+02
|
||||
3.100 -0.2492E+01 0.1368E+02
|
||||
3.130 0.6907E+02 0.1575E+02
|
||||
3.160 0.8437E-01 0.1575E+02
|
||||
3.190 0.2233E-06 0.1575E+02
|
||||
2.830 0.2911E-32 0.1225E+02
|
||||
2.860 0.6591E-13 0.1225E+02
|
||||
2.890 0.7741E-02 0.1225E+02
|
||||
2.920 0.1791E+02 0.1279E+02
|
||||
2.950 0.3206E+02 0.1375E+02
|
||||
2.980 0.2728E-01 0.1375E+02
|
||||
3.010 0.2638E-40 0.1375E+02
|
||||
3.040 0.2480E-18 0.1375E+02
|
||||
3.070 0.1792E-04 0.1375E+02
|
||||
3.100 -0.2494E+01 0.1368E+02
|
||||
3.130 0.6908E+02 0.1575E+02
|
||||
3.160 0.8491E-01 0.1575E+02
|
||||
3.190 0.2227E-06 0.1575E+02
|
||||
3.220 0.0000E+00 0.1575E+02
|
||||
3.250 0.0000E+00 0.1575E+02
|
||||
3.280 0.0000E+00 0.1575E+02
|
||||
@ -237,14 +237,14 @@
|
||||
4.900 0.0000E+00 0.1575E+02
|
||||
4.930 0.0000E+00 0.1575E+02
|
||||
4.960 0.0000E+00 0.1575E+02
|
||||
4.990 0.2804E-24 0.1575E+02
|
||||
5.020 0.7076E-08 0.1575E+02
|
||||
4.990 0.2836E-24 0.1575E+02
|
||||
5.020 0.7114E-08 0.1575E+02
|
||||
5.050 0.2460E+00 0.1576E+02
|
||||
5.080 0.5234E+02 0.1733E+02
|
||||
5.080 0.5233E+02 0.1733E+02
|
||||
5.110 -0.2541E+01 0.1725E+02
|
||||
5.140 0.5149E+02 0.1880E+02
|
||||
5.170 -0.1527E+01 0.1875E+02
|
||||
5.200 0.5141E-05 0.1875E+02
|
||||
5.170 -0.1525E+01 0.1875E+02
|
||||
5.200 0.5125E-05 0.1875E+02
|
||||
5.230 0.0000E+00 0.1875E+02
|
||||
5.260 0.0000E+00 0.1875E+02
|
||||
5.290 0.0000E+00 0.1875E+02
|
||||
@ -256,13 +256,13 @@
|
||||
5.470 0.0000E+00 0.1875E+02
|
||||
5.500 0.0000E+00 0.1875E+02
|
||||
5.530 0.0000E+00 0.1875E+02
|
||||
5.560 0.9782E-42 0.1875E+02
|
||||
5.590 0.2509E-19 0.1875E+02
|
||||
5.620 0.5062E-05 0.1875E+02
|
||||
5.650 -0.1517E+01 0.1870E+02
|
||||
5.560 0.1008E-41 0.1875E+02
|
||||
5.590 0.2548E-19 0.1875E+02
|
||||
5.620 0.5090E-05 0.1875E+02
|
||||
5.650 -0.1519E+01 0.1870E+02
|
||||
5.680 0.5148E+02 0.2025E+02
|
||||
5.710 0.3704E-01 0.2025E+02
|
||||
5.740 0.1305E-06 0.2025E+02
|
||||
5.710 0.3700E-01 0.2025E+02
|
||||
5.740 0.1308E-06 0.2025E+02
|
||||
5.770 0.0000E+00 0.2025E+02
|
||||
5.800 0.0000E+00 0.2025E+02
|
||||
5.830 0.0000E+00 0.2025E+02
|
||||
@ -293,12 +293,12 @@
|
||||
6.580 0.0000E+00 0.2025E+02
|
||||
6.610 0.0000E+00 0.2025E+02
|
||||
6.640 0.0000E+00 0.2025E+02
|
||||
6.670 0.1433E-28 0.2025E+02
|
||||
6.700 0.1226E-10 0.2025E+02
|
||||
6.730 0.3668E-01 0.2025E+02
|
||||
6.760 0.2170E+02 0.2090E+02
|
||||
6.790 0.3260E+01 0.2100E+02
|
||||
6.820 0.9804E-03 0.2100E+02
|
||||
6.670 0.1443E-28 0.2025E+02
|
||||
6.700 0.1231E-10 0.2025E+02
|
||||
6.730 0.3673E-01 0.2025E+02
|
||||
6.760 0.2171E+02 0.2090E+02
|
||||
6.790 0.3253E+01 0.2100E+02
|
||||
6.820 0.9783E-03 0.2100E+02
|
||||
6.850 0.0000E+00 0.2100E+02
|
||||
6.880 0.0000E+00 0.2100E+02
|
||||
6.910 0.0000E+00 0.2100E+02
|
||||
@ -307,12 +307,12 @@
|
||||
7.000 0.0000E+00 0.2100E+02
|
||||
7.030 0.0000E+00 0.2100E+02
|
||||
7.060 0.0000E+00 0.2100E+02
|
||||
7.090 0.5672E-33 0.2100E+02
|
||||
7.120 0.2848E-13 0.2100E+02
|
||||
7.150 0.7939E-02 0.2100E+02
|
||||
7.180 0.2345E+02 0.2170E+02
|
||||
7.210 0.7645E+02 0.2400E+02
|
||||
7.240 0.9203E-01 0.2400E+02
|
||||
7.090 0.5828E-33 0.2100E+02
|
||||
7.120 0.2886E-13 0.2100E+02
|
||||
7.150 0.7966E-02 0.2100E+02
|
||||
7.180 0.2349E+02 0.2170E+02
|
||||
7.210 0.7641E+02 0.2400E+02
|
||||
7.240 0.9199E-01 0.2400E+02
|
||||
7.270 0.0000E+00 0.2400E+02
|
||||
7.300 0.0000E+00 0.2400E+02
|
||||
7.330 0.0000E+00 0.2400E+02
|
||||
@ -323,12 +323,12 @@
|
||||
7.480 0.0000E+00 0.2400E+02
|
||||
7.510 0.0000E+00 0.2400E+02
|
||||
7.540 0.0000E+00 0.2400E+02
|
||||
7.570 0.3138E-33 0.2400E+02
|
||||
7.600 0.1523E-13 0.2400E+02
|
||||
7.630 0.4090E-02 0.2400E+02
|
||||
7.660 0.1198E+02 0.2436E+02
|
||||
7.690 0.3797E+02 0.2550E+02
|
||||
7.720 0.4503E-01 0.2550E+02
|
||||
7.570 0.3159E-33 0.2400E+02
|
||||
7.600 0.1530E-13 0.2400E+02
|
||||
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||||
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||||
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||||
0.5000000E+00 0.5000000E+00 0.5000000E+00 0.1250000E+00
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
31 39.605331 0.000000
|
||||
32 39.605333 0.000000
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,10 +1,10 @@
|
||||
density matrix: [[[[ 0.48051804 -0.0005949 0.00000482 -0.00058151 -0.00000012]
|
||||
[-0.0005949 0.48106567 0.00000231 0.00070572 -0.00001428]
|
||||
[ 0.00000482 0.00000231 0.22376447 0.00000212 0. ]
|
||||
[-0.00058151 0.00070572 0.00000212 0.48455262 0.00001417]
|
||||
[-0.00000012 -0.00001428 0. 0.00001417 0.22394773]]]]
|
||||
overlap matrix: [[[[ 0.88283208 -0. 0. 0.00000001 -0.00000001]
|
||||
[-0. 0.8828321 -0. 0.00000001 -0. ]
|
||||
[ 0. -0. 0.48099651 -0. -0.00000001]
|
||||
[ 0.00000001 0.00000001 -0. 0.8828321 -0. ]
|
||||
[-0.00000001 -0. -0.00000001 -0. 0.48082539]]]]
|
||||
density matrix: [[[[ 0.48051805 -0.0005949 0.00000482 -0.00058152 -0.00000012]
|
||||
[-0.0005949 0.48106567 0.00000231 0.00070569 -0.00001428]
|
||||
[ 0.00000482 0.00000231 0.22376447 0.00000211 0.00000001]
|
||||
[-0.00058152 0.00070569 0.00000211 0.48455262 0.00001417]
|
||||
[-0.00000012 -0.00001428 0.00000001 0.00001417 0.22394773]]]]
|
||||
overlap matrix: [[[[ 0.8828321 0. -0. 0. -0. ]
|
||||
[ 0. 0.8828321 -0. 0. 0. ]
|
||||
[-0. -0. 0.4809965 -0. 0. ]
|
||||
[ 0. 0. -0. 0.88283211 -0. ]
|
||||
[-0. 0. 0. -0. 0.48082538]]]]
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1 +1 @@
|
||||
PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1
|
||||
PYTHONPATH=../..:../../../../../c:$PYTHONPATH python $1
|
||||
|
||||
@ -57,7 +57,7 @@ class TestProjectorShell(mytest.MyTestCase):
|
||||
for ib in xrange(ib2 - ib1 + 1):
|
||||
for ilm in xrange(nlm):
|
||||
p = self.proj_sh.proj_win[ion, isp, ik, ilm, ib]
|
||||
f.write("%5i %s\n"%(ilm+1, p))
|
||||
f.write("%5i %f %f\n"%(ilm+1, p.real, p.imag))
|
||||
|
||||
expected_file = _rpath + 'projshells.out'
|
||||
self.assertFileEqual(testout, expected_file)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user