mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 12:55:17 +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.
453 lines
18 KiB
Plaintext
453 lines
18 KiB
Plaintext
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
|
|
|