LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-18 12:03:50 +01:00
Code Issues Releases Wiki Activity
cd3776baca
dft_tools/test/python/elk/elk_equiv_convert/EIGVAL.OUT

493 lines
20 KiB
Plaintext
Raw Normal View History

elk-interface bug fixes (#228) updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
2022-11-10 17:11:28 +01:00
10 : nkpt
45 : nstsv
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077854488 2.000000000
2 -2.077854488 2.000000000
3 -2.077854488 2.000000000
4 -2.042309194 2.000000000
5 -2.042309194 2.000000000
6 -2.042309194 2.000000000
7 -2.040253576 2.000000000
8 -2.040253576 2.000000000
9 -2.040253576 2.000000000
10 -2.036856363 2.000000000
11 -2.036856363 2.000000000
12 -2.036856363 2.000000000
13 -0.9336751770E-01 2.000000000
14 0.1169798380 2.000000000
15 0.1423364390 2.000000000
16 0.1423364390 2.000000000
17 0.1568028826 2.000000000
18 0.1568028826 2.000000000
19 0.1568028826 2.000000000
20 0.2264499079 2.000000000
21 0.2264499079 2.000000000
22 0.2264499079 2.000000000
23 0.2569186631 1.999999609
24 0.2569186631 1.999999609
25 0.2682724000 1.967205755
26 0.2772343235 0.1526304440E-01
27 0.2772343235 0.1526304440E-01
28 0.2772343235 0.1526304440E-01
29 0.3014954767 0.4471809058E-12
30 0.3014954767 0.4471809058E-12
31 0.3014954767 0.4471809058E-12
32 0.5160181710 0.000000000
33 0.5160181710 0.000000000
34 0.5345373997 0.000000000
35 0.7174951162 0.000000000
36 0.7174951162 0.000000000
37 0.7174951162 0.000000000
38 0.7825022987 0.000000000
39 0.7825022987 0.000000000
40 0.7825022987 0.000000000
41 0.8528666272 0.000000000
42 0.8528666272 0.000000000
43 0.8528666272 0.000000000
44 1.007307865 0.000000000
45 1.051216230 0.000000000
2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077814016 2.000000000
2 -2.077814016 2.000000000
3 -2.077808850 2.000000000
4 -2.041952009 2.000000000
5 -2.041952009 2.000000000
6 -2.041766048 2.000000000
7 -2.040338630 2.000000000
8 -2.040338630 2.000000000
9 -2.040261983 2.000000000
10 -2.037499132 2.000000000
11 -2.037105688 2.000000000
12 -2.037105688 2.000000000
13 -0.6591194751E-01 2.000000000
14 0.1063563936 2.000000000
15 0.1350442092 2.000000000
16 0.1589697350 2.000000000
17 0.1606355281 2.000000000
18 0.1606355281 2.000000000
19 0.1629732386 2.000000000
20 0.2133119572 2.000000000
21 0.2133119572 2.000000000
22 0.2198298060 2.000000000
23 0.2326758013 2.000000000
24 0.2469739824 2.000000000
25 0.2469739824 2.000000000
26 0.2517277082 1.999999998
27 0.2557178291 1.999999882
28 0.2600958983 1.999990625
29 0.2772724958 0.1469559974E-01
30 0.3671346940 0.000000000
31 0.3671346940 0.000000000
32 0.5155586952 0.000000000
33 0.5341016119 0.000000000
34 0.6132610373 0.000000000
35 0.6132610373 0.000000000
36 0.6361612084 0.000000000
37 0.6813621961 0.000000000
38 0.7013879436 0.000000000
39 0.7863923912 0.000000000
40 0.7863923912 0.000000000
41 0.8573530822 0.000000000
42 1.022612476 0.000000000
43 1.022612476 0.000000000
44 1.043098160 0.000000000
45 1.069533808 0.000000000
3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077809029 2.000000000
2 -2.077807286 2.000000000
3 -2.077807286 2.000000000
4 -2.041451889 2.000000000
5 -2.041451889 2.000000000
6 -2.041054118 2.000000000
7 -2.040586597 2.000000000
8 -2.040586597 2.000000000
9 -2.040279385 2.000000000
10 -2.038359215 2.000000000
11 -2.037406318 2.000000000
12 -2.037406318 2.000000000
13 -0.1228611983E-02 2.000000000
14 0.2690838346E-01 2.000000000
15 0.1484944119 2.000000000
16 0.1652591214 2.000000000
17 0.1652591214 2.000000000
18 0.1710104432 2.000000000
19 0.1829075317 2.000000000
20 0.2022011472 2.000000000
21 0.2022011472 2.000000000
22 0.2109193846 2.000000000
23 0.2141299255 2.000000000
24 0.2331118171 2.000000000
25 0.2331118171 2.000000000
26 0.2336274957 2.000000000
27 0.2392918719 2.000000000
28 0.2586029972 1.999997893
29 0.2775559258 0.1108877344E-01
30 0.4724326112 0.000000000
31 0.4724326112 0.000000000
32 0.4780024559 0.000000000
33 0.4780024559 0.000000000
34 0.5147362115 0.000000000
35 0.5508582205 0.000000000
36 0.5922785371 0.000000000
37 0.6482937068 0.000000000
38 0.8631855101 0.000000000
39 0.8799320056 0.000000000
40 0.8799320056 0.000000000
41 0.8859685800 0.000000000
42 0.9091861356 0.000000000
43 0.9091861356 0.000000000
44 0.9618649981 0.000000000
45 1.017827688 0.000000000
4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077836691 2.000000000
2 -2.077789537 2.000000000
3 -2.077778394 2.000000000
4 -2.042209169 2.000000000
5 -2.041593269 2.000000000
6 -2.041123522 2.000000000
7 -2.040852045 2.000000000
8 -2.040379886 2.000000000
9 -2.039607188 2.000000000
10 -2.038513373 2.000000000
11 -2.037416564 2.000000000
12 -2.036726862 2.000000000
13 -0.3955185273E-01 2.000000000
14 0.1216360183 2.000000000
15 0.1221572759 2.000000000
16 0.1539455288 2.000000000
17 0.1590036105 2.000000000
18 0.1653514909 2.000000000
19 0.1762058850 2.000000000
20 0.1923646159 2.000000000
21 0.2054918275 2.000000000
22 0.2138828823 2.000000000
23 0.2334919162 2.000000000
24 0.2358144465 2.000000000
25 0.2410881638 2.000000000
26 0.2498401552 2.000000000
27 0.2507513539 1.999999999
28 0.2653787070 1.998155570
29 0.2735550388 0.4670465895
30 0.3116670327 0.1710143799E-16
31 0.4100305500 0.000000000
32 0.4661030291 0.000000000
33 0.5396567661 0.000000000
34 0.6414421651 0.000000000
35 0.6447511992 0.000000000
36 0.6605914658 0.000000000
37 0.6657495547 0.000000000
38 0.7102248234 0.000000000
39 0.7276547069 0.000000000
40 0.8407709668 0.000000000
41 0.8701847210 0.000000000
42 0.9011463568 0.000000000
43 0.9864255180 0.000000000
44 1.055633473 0.000000000
45 1.089789859 0.000000000
5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077827438 2.000000000
2 -2.077810410 2.000000000
3 -2.077767368 2.000000000
4 -2.042112019 2.000000000
5 -2.041228003 2.000000000
6 -2.041073773 2.000000000
7 -2.040627160 2.000000000
8 -2.040570464 2.000000000
9 -2.039312827 2.000000000
10 -2.039160963 2.000000000
11 -2.037777686 2.000000000
12 -2.036695275 2.000000000
13 0.2051371642E-01 2.000000000
14 0.5094742429E-01 2.000000000
15 0.1408128156 2.000000000
16 0.1578462248 2.000000000
17 0.1632892337 2.000000000
18 0.1750268886 2.000000000
19 0.1865890695 2.000000000
20 0.1868663653 2.000000000
21 0.2035352349 2.000000000
22 0.2071833856 2.000000000
23 0.2211068809 2.000000000
24 0.2228815940 2.000000000
25 0.2382933139 2.000000000
26 0.2385880626 2.000000000
27 0.2505851871 1.999999999
28 0.2527769439 1.999999994
29 0.2604643346 1.999986449
30 0.3574903112 0.000000000
31 0.3628279830 0.000000000
32 0.4977593528 0.000000000
33 0.5172401682 0.000000000
34 0.5538508030 0.000000000
35 0.6332212736 0.000000000
36 0.6959807837 0.000000000
37 0.7064349719 0.000000000
38 0.7735701742 0.000000000
39 0.7796651855 0.000000000
40 0.7869195107 0.000000000
41 0.8151432071 0.000000000
42 0.9417966624 0.000000000
43 0.9822932998 0.000000000
44 1.108614231 0.000000000
45 1.179579020 0.000000000
6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077843196 2.000000000
2 -2.077843196 2.000000000
3 -2.077745599 2.000000000
4 -2.042680099 2.000000000
5 -2.040609863 2.000000000
6 -2.040609863 2.000000000
7 -2.040557903 2.000000000
8 -2.040557903 2.000000000
9 -2.040358535 2.000000000
10 -2.038591306 2.000000000
11 -2.038296632 2.000000000
12 -2.036316964 2.000000000
13 0.6679301451E-01 2.000000000
14 0.9179247206E-01 2.000000000
15 0.9179247206E-01 2.000000000
16 0.1511073335 2.000000000
17 0.1613985944 2.000000000
18 0.1801293667 2.000000000
19 0.1858914326 2.000000000
20 0.1858914326 2.000000000
21 0.2056358061 2.000000000
22 0.2056358061 2.000000000
23 0.2260937843 2.000000000
24 0.2294105755 2.000000000
25 0.2294105755 2.000000000
26 0.2313430249 2.000000000
27 0.2413460590 2.000000000
28 0.2438595435 2.000000000
29 0.2541794469 1.999999975
30 0.3082291375 0.5322204184E-15
31 0.3082291375 0.5322204184E-15
32 0.5679639569 0.000000000
33 0.5777099643 0.000000000
34 0.5777099643 0.000000000
35 0.5861757813 0.000000000
36 0.6829516878 0.000000000
37 0.6893482806 0.000000000
38 0.6915998931 0.000000000
39 0.6915998931 0.000000000
40 0.9211963693 0.000000000
41 0.9922241715 0.000000000
42 0.9922241715 0.000000000
43 1.053259575 0.000000000
44 1.087375030 0.000000000
45 1.106508754 0.000000000
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077827871 2.000000000
2 -2.077827871 2.000000000
3 -2.077767711 2.000000000
4 -2.042468549 2.000000000
5 -2.041620857 2.000000000
6 -2.041620857 2.000000000
7 -2.039966575 2.000000000
8 -2.039966575 2.000000000
9 -2.039698823 2.000000000
10 -2.039421146 2.000000000
11 -2.036841330 2.000000000
12 -2.036841330 2.000000000
13 -0.1472263205E-01 2.000000000
14 0.1197971287 2.000000000
15 0.1398194567 2.000000000
16 0.1398194567 2.000000000
17 0.1611330934 2.000000000
18 0.1755111238 2.000000000
19 0.1755111238 2.000000000
20 0.1888386540 2.000000000
21 0.2015458168 2.000000000
22 0.2015458168 2.000000000
23 0.2335043677 2.000000000
24 0.2338161592 2.000000000
25 0.2338161592 2.000000000
26 0.2440125026 2.000000000
27 0.2440125026 2.000000000
28 0.2721058320 1.129609004
29 0.2924685804 0.3722326933E-08
30 0.3218002975 0.6795346482E-21
31 0.3218002975 0.6795346482E-21
32 0.5029885005 0.000000000
33 0.5044963397 0.000000000
34 0.5044963397 0.000000000
35 0.6871497541 0.000000000
36 0.6871497541 0.000000000
37 0.7022424981 0.000000000
38 0.7233693891 0.000000000
39 0.8507727447 0.000000000
40 0.8507727447 0.000000000
41 0.9029693285 0.000000000
42 0.9721798319 0.000000000
43 0.9859719108 0.000000000
44 0.9859719108 0.000000000
45 1.123843930 0.000000000
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077849980 2.000000000
2 -2.077833278 2.000000000
3 -2.077806651 2.000000000
4 -2.042163868 2.000000000
5 -2.042024896 2.000000000
6 -2.041930219 2.000000000
7 -2.040547689 2.000000000
8 -2.039858060 2.000000000
9 -2.039261756 2.000000000
10 -2.039088136 2.000000000
11 -2.037008886 2.000000000
12 -2.036690943 2.000000000
13 0.3846017331E-01 2.000000000
14 0.7247080524E-01 2.000000000
15 0.1279844032 2.000000000
16 0.1670040618 2.000000000
17 0.1683838813 2.000000000
18 0.1713154092 2.000000000
19 0.1852675034 2.000000000
20 0.1912563881 2.000000000
21 0.1954873041 2.000000000
22 0.2000820665 2.000000000
23 0.2238868681 2.000000000
24 0.2300587214 2.000000000
25 0.2400648656 2.000000000
26 0.2417117166 2.000000000
27 0.2417350911 2.000000000
28 0.2527580062 1.999999994
29 0.2669824629 1.990863565
30 0.3359889213 0.000000000
31 0.3491224824 0.000000000
32 0.4168921353 0.000000000
33 0.4325224740 0.000000000
34 0.5640455210 0.000000000
35 0.6096870749 0.000000000
36 0.7206532508 0.000000000
37 0.7419377634 0.000000000
38 0.7937340329 0.000000000
39 0.8527888806 0.000000000
40 0.9349641884 0.000000000
41 0.9454415321 0.000000000
42 0.9813493601 0.000000000
43 0.9947272450 0.000000000
44 1.033212037 0.000000000
45 1.069567250 0.000000000
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.077883712 2.000000000
2 -2.077883712 2.000000000
3 -2.077832454 2.000000000
4 -2.042650340 2.000000000
5 -2.042010226 2.000000000
6 -2.042010226 2.000000000
7 -2.041629164 2.000000000
8 -2.039188577 2.000000000
9 -2.039188577 2.000000000
10 -2.038603895 2.000000000
11 -2.037067520 2.000000000
12 -2.036310528 2.000000000
13 0.6665342734E-01 2.000000000
14 0.1097034506 2.000000000
15 0.1097034506 2.000000000
16 0.1383937438 2.000000000
17 0.1750950984 2.000000000
18 0.1833582333 2.000000000
19 0.1833582333 2.000000000
20 0.2039469823 2.000000000
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
Reference in New Issue Copy Permalink