mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 03:53:48 +01:00
ce4aed3551
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.
493 lines
20 KiB
Plaintext
493 lines
20 KiB
Plaintext
10 : nkpt
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45 : nstsv
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1 0.000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077854488 2.000000000
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2 -2.077854488 2.000000000
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3 -2.077854488 2.000000000
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4 -2.042309194 2.000000000
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5 -2.042309194 2.000000000
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6 -2.042309194 2.000000000
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7 -2.040253576 2.000000000
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8 -2.040253576 2.000000000
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9 -2.040253576 2.000000000
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13 -0.9336751770E-01 2.000000000
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25 0.2682724000 1.967205755
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26 0.2772343235 0.1526304440E-01
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27 0.2772343235 0.1526304440E-01
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28 0.2772343235 0.1526304440E-01
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29 0.3014954767 0.4471809058E-12
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30 0.3014954767 0.4471809058E-12
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31 0.3014954767 0.4471809058E-12
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44 1.007307865 0.000000000
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45 1.051216230 0.000000000
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2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077814016 2.000000000
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2 -2.077814016 2.000000000
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3 -2.077808850 2.000000000
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26 0.2517277082 1.999999998
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45 1.069533808 0.000000000
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3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077809029 2.000000000
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2 -2.077807286 2.000000000
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3 -2.077807286 2.000000000
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26 0.2336274957 2.000000000
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27 0.2392918719 2.000000000
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28 0.2586029972 1.999997893
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29 0.2775559258 0.1108877344E-01
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30 0.4724326112 0.000000000
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35 0.5508582205 0.000000000
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39 0.8799320056 0.000000000
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41 0.8859685800 0.000000000
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42 0.9091861356 0.000000000
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43 0.9091861356 0.000000000
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44 0.9618649981 0.000000000
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45 1.017827688 0.000000000
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4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077836691 2.000000000
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2 -2.077789537 2.000000000
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3 -2.077778394 2.000000000
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4 -2.042209169 2.000000000
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5 -2.041593269 2.000000000
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14 0.1216360183 2.000000000
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17 0.1590036105 2.000000000
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26 0.2498401552 2.000000000
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27 0.2507513539 1.999999999
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28 0.2653787070 1.998155570
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29 0.2735550388 0.4670465895
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30 0.3116670327 0.1710143799E-16
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31 0.4100305500 0.000000000
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44 1.055633473 0.000000000
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45 1.089789859 0.000000000
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5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077827438 2.000000000
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2 -2.077810410 2.000000000
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3 -2.077767368 2.000000000
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4 -2.042112019 2.000000000
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5 -2.041228003 2.000000000
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6 -2.041073773 2.000000000
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12 -2.036695275 2.000000000
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13 0.2051371642E-01 2.000000000
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14 0.5094742429E-01 2.000000000
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15 0.1408128156 2.000000000
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16 0.1578462248 2.000000000
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17 0.1632892337 2.000000000
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18 0.1750268886 2.000000000
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23 0.2211068809 2.000000000
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24 0.2228815940 2.000000000
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25 0.2382933139 2.000000000
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26 0.2385880626 2.000000000
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27 0.2505851871 1.999999999
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28 0.2527769439 1.999999994
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29 0.2604643346 1.999986449
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30 0.3574903112 0.000000000
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31 0.3628279830 0.000000000
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44 1.108614231 0.000000000
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45 1.179579020 0.000000000
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6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077843196 2.000000000
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2 -2.077843196 2.000000000
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3 -2.077745599 2.000000000
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13 0.6679301451E-01 2.000000000
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27 0.2413460590 2.000000000
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28 0.2438595435 2.000000000
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29 0.2541794469 1.999999975
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30 0.3082291375 0.5322204184E-15
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31 0.3082291375 0.5322204184E-15
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32 0.5679639569 0.000000000
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44 1.087375030 0.000000000
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45 1.106508754 0.000000000
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7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077827871 2.000000000
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2 -2.077827871 2.000000000
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29 0.2924685804 0.3722326933E-08
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30 0.3218002975 0.6795346482E-21
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31 0.3218002975 0.6795346482E-21
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32 0.5029885005 0.000000000
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45 1.123843930 0.000000000
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|
|
|
|
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
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|
(state, eigenvalue and occupancy below)
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|
1 -2.077849980 2.000000000
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2 -2.077833278 2.000000000
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3 -2.077806651 2.000000000
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26 0.2417117166 2.000000000
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27 0.2417350911 2.000000000
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28 0.2527580062 1.999999994
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29 0.2669824629 1.990863565
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30 0.3359889213 0.000000000
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31 0.3491224824 0.000000000
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41 0.9454415321 0.000000000
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42 0.9813493601 0.000000000
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43 0.9947272450 0.000000000
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44 1.033212037 0.000000000
|
|
45 1.069567250 0.000000000
|
|
|
|
|
|
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
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|
(state, eigenvalue and occupancy below)
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|
1 -2.077883712 2.000000000
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2 -2.077883712 2.000000000
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3 -2.077832454 2.000000000
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9 -2.039188577 2.000000000
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10 -2.038603895 2.000000000
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12 -2.036310528 2.000000000
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13 0.6665342734E-01 2.000000000
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19 0.1833582333 2.000000000
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20 0.2039469823 2.000000000
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21 0.2039469823 2.000000000
|
|
22 0.2054887378 2.000000000
|
|
23 0.2105549469 2.000000000
|
|
24 0.2366182854 2.000000000
|
|
25 0.2366182854 2.000000000
|
|
26 0.2392304397 2.000000000
|
|
27 0.2435569995 2.000000000
|
|
28 0.2494023291 2.000000000
|
|
29 0.2602990362 1.999988514
|
|
30 0.2939028142 0.8870225750E-09
|
|
31 0.2939028142 0.8870225750E-09
|
|
32 0.4454850977 0.000000000
|
|
33 0.4690676478 0.000000000
|
|
34 0.4690676478 0.000000000
|
|
35 0.5078986577 0.000000000
|
|
36 0.7697477021 0.000000000
|
|
37 0.8707507372 0.000000000
|
|
38 0.8707507372 0.000000000
|
|
39 0.9101977299 0.000000000
|
|
40 0.9591036845 0.000000000
|
|
41 1.003947074 0.000000000
|
|
42 1.003947074 0.000000000
|
|
43 1.062109715 0.000000000
|
|
44 1.113443484 0.000000000
|
|
45 1.113443484 0.000000000
|
|
|
|
|
|
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.077882356 2.000000000
|
|
2 -2.077882356 2.000000000
|
|
3 -2.077882356 2.000000000
|
|
4 -2.042583005 2.000000000
|
|
5 -2.042583005 2.000000000
|
|
6 -2.042583005 2.000000000
|
|
7 -2.042408519 2.000000000
|
|
8 -2.038575520 2.000000000
|
|
9 -2.038575520 2.000000000
|
|
10 -2.038575520 2.000000000
|
|
11 -2.036266788 2.000000000
|
|
12 -2.036266788 2.000000000
|
|
13 0.6647443787E-01 2.000000000
|
|
14 0.1305128939 2.000000000
|
|
15 0.1305128939 2.000000000
|
|
16 0.1305128939 2.000000000
|
|
17 0.1974163015 2.000000000
|
|
18 0.1974163015 2.000000000
|
|
19 0.1974163015 2.000000000
|
|
20 0.2023300000 2.000000000
|
|
21 0.2023300000 2.000000000
|
|
22 0.2023300000 2.000000000
|
|
23 0.2292260797 2.000000000
|
|
24 0.2292260797 2.000000000
|
|
25 0.2292260797 2.000000000
|
|
26 0.2378334497 2.000000000
|
|
27 0.2378334497 2.000000000
|
|
28 0.2648973638 1.998859827
|
|
29 0.2702459085 1.785780153
|
|
30 0.2702459085 1.785780153
|
|
31 0.2702459085 1.785780153
|
|
32 0.3948299049 0.000000000
|
|
33 0.4209269691 0.000000000
|
|
34 0.4209269691 0.000000000
|
|
35 0.4209269691 0.000000000
|
|
36 1.004472864 0.000000000
|
|
37 1.004472864 0.000000000
|
|
38 1.004472864 0.000000000
|
|
39 1.028673894 0.000000000
|
|
40 1.028673894 0.000000000
|
|
41 1.098951821 0.000000000
|
|
42 1.098951821 0.000000000
|
|
43 1.098951821 0.000000000
|
|
44 1.115317029 0.000000000
|
|
45 1.144244408 0.000000000
|
|
|