mirror of
https://github.com/triqs/dft_tools
synced 2024-06-02 03:15:33 +02:00
291 lines
41 KiB
Plaintext
291 lines
41 KiB
Plaintext
ISITE: 1 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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1 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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2 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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4 -0.0000035 0.0000039 -0.0001216 0.0001346 -0.0001216 0.0001347 0.0000005 -0.0000006 0.0001545 -0.0001711
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5 -0.0000001 0.0000000 0.6255568 -0.2798875 -0.6260395 0.2801035 0.0006490 -0.0002904 0.0001895 -0.0000848
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6 -0.0057819 0.0085651 0.1944218 -0.2880069 0.1941304 -0.2875752 -0.0000010 0.0000015 -0.4676191 0.6927077
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7 0.0059208 0.0028847 0.5314849 0.2589472 0.5312088 0.2588127 -0.0000031 -0.0000015 0.4414439 0.2150779
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8 0.5108378 0.8248761 -0.0001622 -0.0002619 -0.0001637 -0.0002643 0.0003174 0.0005125 -0.0063444 -0.0102446
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32 -0.0000001 0.0000001 0.0000008 0.0000008 -0.0000015 -0.0000007 -0.0000000 -0.0000024 -0.0000005 0.0000003
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k-point: 2 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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1 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
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2 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
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4 0.2714971 -0.3432913 -0.0028993 0.0036660 0.5517689 -0.6976778 -0.4203091 0.5314550 0.0022838 -0.0028877
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5 0.0003173 -0.0004042 -0.4657839 0.5934465 -0.0030303 0.0038608 0.0032785 -0.0041771 0.4642977 -0.5915529
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8 0.5384214 -0.5557815 0.0077680 -0.0080185 0.0089959 -0.0092859 0.2976785 -0.3072764 0.0039671 -0.0040950
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14 0.0515922 -0.0663652 -0.0000636 0.0000818 0.0354625 -0.0456169 -0.0801683 0.1031239 0.0000686 -0.0000882
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21 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
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23 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
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24 0.0771761 -0.0982018 0.0000927 -0.0001179 -0.0000394 0.0000501 0.0399602 -0.0508468 -0.0000013 0.0000016
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25 -0.0001276 0.0001626 0.0524000 -0.0668027 0.0000482 -0.0000614 -0.0001310 0.0001670 0.0524852 -0.0669113
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32 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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k-point: 3 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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1 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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2 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
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3 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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4 0.2339836 0.3698831 0.4755263 0.7517155 -0.0024999 -0.0039519 0.3622322 0.5726194 0.0019698 0.0031138
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7 0.2098791 0.3323074 -0.2145730 -0.3397393 0.0034161 0.0054089 0.2956500 0.4681107 0.0033629 0.0053246
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8 0.4130602 0.6543286 0.0069093 0.0109450 0.0059612 0.0094432 -0.2283873 -0.3617882 0.0030471 0.0048270
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32 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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k-point: 4 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: 5 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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21 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
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24 0.0000001 -0.0000001 0.0000078 -0.0000044 -0.0000077 0.0000044 -0.1341501 0.0758380 -0.0000000 0.0000000
|
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25 0.0000383 -0.0000217 0.0740720 -0.0420293 0.0740719 -0.0420292 0.0000001 -0.0000001 -0.0000367 0.0000208
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31 -0.0883692 0.0499516 0.0000783 -0.0000443 0.0000783 -0.0000443 0.0000001 -0.0000001 0.0260493 -0.0147246
|
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32 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
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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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5 0.0000772 -0.0006215 0.0006255 -0.0050377 0.0929534 -0.7486865 -0.0007332 0.0059056 0.0926566 -0.7462954
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8 -0.0941153 0.7681378 0.0015666 -0.0127861 0.0013006 -0.0106150 0.0520214 -0.4245816 -0.0005414 0.0044185
|
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9 0.0016449 -0.0133798 0.0006220 -0.0050591 0.0749556 -0.6096787 0.0000450 -0.0003661 -0.0753107 0.6125670
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30 -0.0000114 0.0000927 -0.0000268 0.0002182 -0.0109403 0.0889830 0.0000058 -0.0000472 0.0109406 -0.0889852
|
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31 0.0072266 -0.0588055 -0.0036105 0.0293804 0.0000045 -0.0000367 0.0112320 -0.0913995 -0.0000096 0.0000780
|
|
32 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
|
|
|
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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8 -0.4591349 0.6229892 0.0063464 -0.0086113 0.0076333 -0.0103574 -0.2537625 0.3443243 -0.0026448 0.0035886
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|
|
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|
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|
|
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|
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31 -0.0352001 0.0476580 -0.0000219 0.0000297 0.0175865 -0.0238107 0.0547102 -0.0740731 0.0000467 -0.0000632
|
|
32 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
|
|
|
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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5 0.0004145 -0.0001581 -0.0001771 0.0000675 0.0001788 -0.0000682 -0.9193204 0.3505381 0.0000014 -0.0000006
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|
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|
|
32 -0.0000108 0.0000041 -0.0001899 0.0000724 -0.0001903 0.0000726 0.0000008 -0.0000003 -0.0000909 0.0000347
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