LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 12:55:17 +01:00
Code Issues Releases Wiki Activity
b536d20330
dft_tools/test/python/elk/elk_bands_convert/EIGVAL.OUT

453 lines
18 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
41 : nstsv
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080910719 2.000000000
2 -1.131688868 2.000000000
3 -1.131688868 2.000000000
4 -1.131688868 2.000000000
5 -0.9440722282 2.000000000
6 -0.4008874811 2.000000000
7 -0.3552838642 2.000000000
8 -0.3552838642 2.000000000
9 -0.2841899184 2.000000000
10 -0.2841899184 2.000000000
11 -0.2841899184 2.000000000
12 0.1240403569 2.000000000
13 0.1240403569 2.000000000
14 0.1240403569 2.000000000
15 0.1963433343 2.000000000
16 0.1963433343 2.000000000
17 0.1963433343 2.000000000
18 0.2274643503 2.000000000
19 0.2274643503 2.000000000
20 0.2274643503 2.000000000
21 0.2787404949 2.000000000
22 0.2787404949 2.000000000
23 0.2787404949 2.000000000
24 0.3627396357 0.1719262325E-17
25 0.3627396357 0.1719262325E-17
26 0.4679669877 0.000000000
27 0.4679669877 0.000000000
28 0.4816901801 0.000000000
29 0.6363316249 0.000000000
30 0.6363316249 0.000000000
31 0.6363316249 0.000000000
32 0.7997526405 0.000000000
33 0.8808335095 0.000000000
34 0.8808335095 0.000000000
35 0.8808335095 0.000000000
36 1.065261897 0.000000000
37 1.106455928 0.000000000
38 1.106455928 0.000000000
39 1.106455928 0.000000000
40 1.114323880 0.000000000
41 1.114323880 0.000000000
2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080913192 2.000000000
2 -1.132327830 2.000000000
3 -1.131627115 2.000000000
4 -1.131627115 2.000000000
5 -0.9434460805 2.000000000
6 -0.4030965190 2.000000000
7 -0.3558073195 2.000000000
8 -0.3545831853 2.000000000
9 -0.2829724423 2.000000000
10 -0.2829724423 2.000000000
11 -0.2705119332 2.000000000
12 0.9560796539E-01 2.000000000
13 0.1228952838 2.000000000
14 0.1228952838 2.000000000
15 0.1683146036 2.000000000
16 0.1683146036 2.000000000
17 0.1775868428 2.000000000
18 0.1784449781 2.000000000
19 0.2167722433 2.000000000
20 0.2167722433 2.000000000
21 0.2810750477 2.000000000
22 0.3212383248 0.9518010858
23 0.3212383248 0.9518010858
24 0.3630289787 0.1287306833E-17
25 0.4141859734 0.000000000
26 0.5095225832 0.000000000
27 0.5111532546 0.000000000
28 0.5351317989 0.000000000
29 0.6323948955 0.000000000
30 0.6642391007 0.000000000
31 0.6642391007 0.000000000
32 0.7959842788 0.000000000
33 0.8780219214 0.000000000
34 0.8780219214 0.000000000
35 0.8898914875 0.000000000
36 0.9650596386 0.000000000
37 1.041840477 0.000000000
38 1.050392091 0.000000000
39 1.073097886 0.000000000
40 1.073097886 0.000000000
41 1.117664142 0.000000000
3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080912294 2.000000000
2 -1.132926000 2.000000000
3 -1.131564883 2.000000000
4 -1.131564883 2.000000000
5 -0.9428157584 2.000000000
6 -0.4084852675 2.000000000
7 -0.3538266768 2.000000000
8 -0.3494064836 2.000000000
9 -0.2817319657 2.000000000
10 -0.2817319657 2.000000000
11 -0.2598027528 2.000000000
12 0.6746678860E-01 2.000000000
13 0.1234010883 2.000000000
14 0.1234010883 2.000000000
15 0.1468283740 2.000000000
16 0.1474941442 2.000000000
17 0.1474941442 2.000000000
18 0.1641425237 2.000000000
19 0.2112615508 2.000000000
20 0.2112615508 2.000000000
21 0.2834528907 2.000000000
22 0.3519041119 0.8732736636E-13
23 0.3519041119 0.8732736636E-13
24 0.3633785743 0.9075167699E-18
25 0.4481704981 0.000000000
26 0.5555294132 0.000000000
27 0.5580645178 0.000000000
28 0.6281608880 0.000000000
29 0.6332808152 0.000000000
30 0.6924728482 0.000000000
31 0.6924728482 0.000000000
32 0.7832086940 0.000000000
33 0.7952333683 0.000000000
34 0.8782579932 0.000000000
35 0.8782579932 0.000000000
36 0.9262397893 0.000000000
37 0.9863709065 0.000000000
38 1.036659717 0.000000000
39 1.044273941 0.000000000
40 1.044273941 0.000000000
41 1.063670948 0.000000000
4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080910305 2.000000000
2 -1.132253334 2.000000000
3 -1.132203942 2.000000000
4 -1.131564292 2.000000000
5 -0.9429128350 2.000000000
6 -0.3974642422 2.000000000
7 -0.3620613012 2.000000000
8 -0.3528792986 2.000000000
9 -0.2816629848 2.000000000
10 -0.2755380936 2.000000000
11 -0.2700258631 2.000000000
12 0.8547828310E-01 2.000000000
13 0.1039516054 2.000000000
14 0.1197230548 2.000000000
15 0.1233892019 2.000000000
16 0.1533643762 2.000000000
17 0.1753953420 2.000000000
18 0.1902845589 2.000000000
19 0.1940737286 2.000000000
20 0.2141345370 2.000000000
21 0.3192041970 1.748188638
22 0.3242569533 0.8497725960E-01
23 0.3326622013 0.1985187990E-04
24 0.3876946349 0.000000000
25 0.4473600940 0.000000000
26 0.5410462796 0.000000000
27 0.5568988188 0.000000000
28 0.5594024472 0.000000000
29 0.6584119710 0.000000000
30 0.6720929654 0.000000000
31 0.6729354315 0.000000000
32 0.7948725946 0.000000000
33 0.8323960461 0.000000000
34 0.8621206515 0.000000000
35 0.8968767900 0.000000000
36 0.9026311112 0.000000000
37 1.007375063 0.000000000
38 1.029511860 0.000000000
39 1.074335499 0.000000000
40 1.076877573 0.000000000
41 1.128715119 0.000000000
5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080915141 2.000000000
2 -1.132870627 2.000000000
3 -1.132197689 2.000000000
4 -1.131556232 2.000000000
5 -0.9423759464 2.000000000
6 -0.3957985951 2.000000000
7 -0.3591886159 2.000000000
8 -0.3541237899 2.000000000
9 -0.2803411887 2.000000000
10 -0.2742745846 2.000000000
11 -0.2649434107 2.000000000
12 0.6526613075E-01 2.000000000
13 0.8555139358E-01 2.000000000
14 0.9994023730E-01 2.000000000
15 0.1245618184 2.000000000
16 0.1367849583 2.000000000
17 0.1699818355 2.000000000
18 0.1826235005 2.000000000
19 0.1855674021 2.000000000
20 0.2170412769 2.000000000
21 0.3221154165 0.5483412414
22 0.3512664744 0.1652238712E-12
23 0.3540552436 0.1016074878E-13
24 0.3921830393 0.000000000
25 0.4807900650 0.000000000
26 0.5824822151 0.000000000
27 0.6006494969 0.000000000
28 0.6229834244 0.000000000
29 0.6657915676 0.000000000
30 0.6890583666 0.000000000
31 0.6988887480 0.000000000
32 0.7600570316 0.000000000
33 0.7996674572 0.000000000
34 0.8243421355 0.000000000
35 0.8498168438 0.000000000
36 0.8644313430 0.000000000
37 0.9690404303 0.000000000
38 0.9869111018 0.000000000
39 1.034862996 0.000000000
40 1.123680910 0.000000000
41 1.128338774 0.000000000
6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080919469 2.000000000
2 -1.132821084 2.000000000
3 -1.132821084 2.000000000
4 -1.131556348 2.000000000
5 -0.9419324869 2.000000000
6 -0.3708454422 2.000000000
7 -0.3675374714 2.000000000
8 -0.3675374714 2.000000000
9 -0.2789251686 2.000000000
10 -0.2680364299 2.000000000
11 -0.2680364299 2.000000000
12 0.5665044947E-01 2.000000000
13 0.5993672712E-01 2.000000000
14 0.7465522865E-01 2.000000000
15 0.1269678633 2.000000000
16 0.1269678633 2.000000000
17 0.1634606660 2.000000000
18 0.1830616585 2.000000000
19 0.1830616585 2.000000000
20 0.2395130027 2.000000000
21 0.3509860322 0.2187093199E-12
22 0.3509860322 0.2187093199E-12
23 0.3642441292 0.3818993694E-18
24 0.4008409014 0.000000000
25 0.5180680383 0.000000000
26 0.6064481133 0.000000000
27 0.6159910732 0.000000000
28 0.6990396042 0.000000000
29 0.6990396042 0.000000000
30 0.7103343650 0.000000000
31 0.7103343650 0.000000000
32 0.7116369197 0.000000000
33 0.7967413206 0.000000000
34 0.8017159443 0.000000000
35 0.8017159443 0.000000000
36 0.8135759124 0.000000000
37 0.8435846616 0.000000000
38 0.9580135283 0.000000000
39 1.078257120 0.000000000
40 1.131319957 0.000000000
41 1.131319957 0.000000000
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080913977 2.000000000
2 -1.132241567 2.000000000
3 -1.132172610 2.000000000
4 -1.132172610 2.000000000
5 -0.9424245661 2.000000000
6 -0.3896839024 2.000000000
7 -0.3569612248 2.000000000
8 -0.3569612248 2.000000000
9 -0.2818665975 2.000000000
10 -0.2818665975 2.000000000
11 -0.2671909185 2.000000000
12 0.7777182412E-01 2.000000000
13 0.1043736460 2.000000000
14 0.1043736460 2.000000000
15 0.1248592859 2.000000000
16 0.1248592859 2.000000000
17 0.1271180017 2.000000000
18 0.2063953518 2.000000000
19 0.2063953518 2.000000000
20 0.2182014310 2.000000000
21 0.3336490598 0.7399751479E-05
22 0.3371547059 0.2221958420E-06
23 0.3371547059 0.2221958420E-06
24 0.4466894690 0.000000000
25 0.4466894690 0.000000000
26 0.5645507189 0.000000000
27 0.5734253551 0.000000000
28 0.5734253551 0.000000000
29 0.6611231280 0.000000000
30 0.6611231280 0.000000000
31 0.6990740795 0.000000000
32 0.7649259038 0.000000000
33 0.8586074180 0.000000000
34 0.8599856377 0.000000000
35 0.8599856377 0.000000000
36 0.9036846531 0.000000000
37 1.014152150 0.000000000
38 1.014152150 0.000000000
39 1.058268396 0.000000000
40 1.080994750 0.000000000
41 1.080994750 0.000000000
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080917842 2.000000000
2 -1.132810191 2.000000000
3 -1.132178689 2.000000000
4 -1.132133755 2.000000000
5 -0.9419326068 2.000000000
6 -0.3836090418 2.000000000
7 -0.3586874610 2.000000000
8 -0.3507955565 2.000000000
9 -0.2892621023 2.000000000
10 -0.2733714081 2.000000000
11 -0.2729057127 2.000000000
12 0.6418299998E-01 2.000000000
13 0.8759567473E-01 2.000000000
14 0.9829632474E-01 2.000000000
15 0.1062288532 2.000000000
16 0.1087052035 2.000000000
17 0.1320017691 2.000000000
18 0.2052277810 2.000000000
19 0.2110865712 2.000000000
20 0.2216363259 2.000000000
21 0.3392602726 0.2705826697E-07
22 0.3563641889 0.1009632998E-14
23 0.3578146533 0.2367199275E-15
24 0.4454329802 0.000000000
25 0.4886828615 0.000000000
26 0.5891619040 0.000000000
27 0.6102869679 0.000000000
28 0.6180362420 0.000000000
29 0.6198659280 0.000000000
30 0.6847871478 0.000000000
31 0.7249610770 0.000000000
32 0.7388741744 0.000000000
33 0.8161765665 0.000000000
34 0.8171066678 0.000000000
35 0.8708867936 0.000000000
36 0.8867366925 0.000000000
37 1.002008651 0.000000000
38 1.012283145 0.000000000
39 1.019094714 0.000000000
40 1.021550943 0.000000000
41 1.047281587 0.000000000
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080921208 2.000000000
2 -1.132758919 2.000000000
3 -1.132758919 2.000000000
4 -1.132120891 2.000000000
5 -0.9414857882 2.000000000
6 -0.3596463817 2.000000000
7 -0.3591916696 2.000000000
8 -0.3591916696 2.000000000
9 -0.2880719366 2.000000000
10 -0.2806057945 2.000000000
11 -0.2806057945 2.000000000
12 0.5632350428E-01 2.000000000
13 0.7486414202E-01 2.000000000
14 0.7925223837E-01 2.000000000
15 0.1088394444 2.000000000
16 0.1088394444 2.000000000
17 0.1098299671 2.000000000
18 0.2164711067 2.000000000
19 0.2164711067 2.000000000
20 0.2410400547 2.000000000
21 0.3601440639 0.2304542190E-16
22 0.3601440639 0.2304542190E-16
23 0.3681877805 0.7400190809E-20
24 0.4633895547 0.000000000
25 0.5180560839 0.000000000
26 0.5766243705 0.000000000
27 0.6015462211 0.000000000
28 0.6015462211 0.000000000
29 0.6440257884 0.000000000
30 0.6771775015 0.000000000
31 0.7573218889 0.000000000
32 0.7573218889 0.000000000
33 0.7888483172 0.000000000
34 0.8361695632 0.000000000
35 0.8661467170 0.000000000
36 0.8941930697 0.000000000
37 0.8941930697 0.000000000
38 0.9781855322 0.000000000
39 1.024091390 0.000000000
40 1.057340734 0.000000000
41 1.057340734 0.000000000
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.080926396 2.000000000
2 -1.132723022 2.000000000
3 -1.132723022 2.000000000
4 -1.132723022 2.000000000
5 -0.9410358021 2.000000000
6 -0.3473222677 2.000000000
7 -0.3473222677 2.000000000
8 -0.3473222677 2.000000000
9 -0.2965701321 2.000000000
10 -0.2965701321 2.000000000
11 -0.2965701321 2.000000000
12 0.4839222801E-01 2.000000000
13 0.7509750354E-01 2.000000000
14 0.7509750354E-01 2.000000000
15 0.9821261827E-01 2.000000000
16 0.9821261827E-01 2.000000000
17 0.9821261827E-01 2.000000000
18 0.2427208549 2.000000000
19 0.2427208549 2.000000000
20 0.2427208549 2.000000000
21 0.3724696266 0.000000000
22 0.3724696266 0.000000000
23 0.3724696266 0.000000000
24 0.5181679962 0.000000000
25 0.5181679962 0.000000000
26 0.5489633359 0.000000000
27 0.5489633359 0.000000000
28 0.5489633359 0.000000000
29 0.6285960801 0.000000000
30 0.7678537640 0.000000000
31 0.7678537640 0.000000000
32 0.7814962951 0.000000000
33 0.7814962951 0.000000000
34 0.7814962951 0.000000000
35 0.8648320260 0.000000000
36 0.9932576734 0.000000000
37 0.9932576734 0.000000000
38 0.9932576734 0.000000000
39 1.011396116 0.000000000
40 1.011396116 0.000000000
41 1.011396116 0.000000000
Reference in New Issue Copy Permalink