mirror of
https://github.com/triqs/dft_tools
synced 2024-08-17 17:51:44 +02:00
![AlynJ](/assets/img/avatar_default.png)
* elk-transport * minor updates * specify explicitly fortran compiler and python exe in CMAKE Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
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 -2.080512267 2.000000000
|
|
2 -1.131321703 2.000000000
|
|
3 -1.131321703 2.000000000
|
|
4 -1.131321703 2.000000000
|
|
5 -0.9440995962 2.000000000
|
|
6 -0.4008824873 2.000000000
|
|
7 -0.3552791000 2.000000000
|
|
8 -0.3552791000 2.000000000
|
|
9 -0.2842140945 2.000000000
|
|
10 -0.2842140945 2.000000000
|
|
11 -0.2842140945 2.000000000
|
|
12 0.1240445701 2.000000000
|
|
13 0.1240445701 2.000000000
|
|
14 0.1240445701 2.000000000
|
|
15 0.1963657132 2.000000000
|
|
16 0.1963657132 2.000000000
|
|
17 0.1963657132 2.000000000
|
|
18 0.2274578760 1.999999992
|
|
19 0.2274578760 1.999999992
|
|
20 0.2274578760 1.999999992
|
|
21 0.2789989931 1.999610736
|
|
22 0.2789989931 1.999610736
|
|
23 0.2789989931 1.999610736
|
|
24 0.3630465670 0.2125849074E-03
|
|
25 0.3630465670 0.2125849074E-03
|
|
26 0.4679515512 0.5451436638E-13
|
|
27 0.4679515512 0.5451436638E-13
|
|
28 0.4816851639 0.3026205990E-14
|
|
29 0.6363678094 0.000000000
|
|
30 0.6363678094 0.000000000
|
|
31 0.6363678094 0.000000000
|
|
32 0.7998166430 0.000000000
|
|
33 0.8808469236 0.000000000
|
|
34 0.8808469236 0.000000000
|
|
35 0.8808469236 0.000000000
|
|
36 1.065275448 0.000000000
|
|
37 1.106537298 0.000000000
|
|
38 1.106537298 0.000000000
|
|
39 1.106537298 0.000000000
|
|
40 1.114329639 0.000000000
|
|
41 1.114329639 0.000000000
|
|
|
|
|
|
2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080514726 2.000000000
|
|
2 -1.131961789 2.000000000
|
|
3 -1.131259898 2.000000000
|
|
4 -1.131259898 2.000000000
|
|
5 -0.9434733782 2.000000000
|
|
6 -0.4030932930 2.000000000
|
|
7 -0.3558005147 2.000000000
|
|
8 -0.3545784259 2.000000000
|
|
9 -0.2829968758 2.000000000
|
|
10 -0.2829968758 2.000000000
|
|
11 -0.2705339640 2.000000000
|
|
12 0.9562813155E-01 2.000000000
|
|
13 0.1229027827 2.000000000
|
|
14 0.1229027827 2.000000000
|
|
15 0.1683668952 2.000000000
|
|
16 0.1683668952 2.000000000
|
|
17 0.1776091949 2.000000000
|
|
18 0.1784639199 2.000000000
|
|
19 0.2167716847 1.999999999
|
|
20 0.2167716847 1.999999999
|
|
21 0.2813385282 1.999363080
|
|
22 0.3214745569 0.8037742202
|
|
23 0.3214745569 0.8037742202
|
|
24 0.3633365372 0.1999973668E-03
|
|
25 0.4144489485 0.4246708330E-08
|
|
26 0.5095106025 0.8648154329E-17
|
|
27 0.5111416467 0.6134839477E-17
|
|
28 0.5351273961 0.3934381465E-19
|
|
29 0.6324102684 0.000000000
|
|
30 0.6642607449 0.000000000
|
|
31 0.6642607449 0.000000000
|
|
32 0.7960190565 0.000000000
|
|
33 0.8780457226 0.000000000
|
|
34 0.8780457226 0.000000000
|
|
35 0.8899244092 0.000000000
|
|
36 0.9651419141 0.000000000
|
|
37 1.041838225 0.000000000
|
|
38 1.050394425 0.000000000
|
|
39 1.073147780 0.000000000
|
|
40 1.073147780 0.000000000
|
|
41 1.117669614 0.000000000
|
|
|
|
|
|
3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080513814 2.000000000
|
|
2 -1.132561075 2.000000000
|
|
3 -1.131197618 2.000000000
|
|
4 -1.131197618 2.000000000
|
|
5 -0.9428429913 2.000000000
|
|
6 -0.4084840747 2.000000000
|
|
7 -0.3538218960 2.000000000
|
|
8 -0.3493956129 2.000000000
|
|
9 -0.2817566654 2.000000000
|
|
10 -0.2817566654 2.000000000
|
|
11 -0.2598241913 2.000000000
|
|
12 0.6750008399E-01 2.000000000
|
|
13 0.1234064938 2.000000000
|
|
14 0.1234064938 2.000000000
|
|
15 0.1468471185 2.000000000
|
|
16 0.1475592965 2.000000000
|
|
17 0.1475592965 2.000000000
|
|
18 0.1641591895 2.000000000
|
|
19 0.2112547815 2.000000000
|
|
20 0.2112547815 2.000000000
|
|
21 0.2837216985 1.998948331
|
|
22 0.3521551601 0.2103206695E-02
|
|
23 0.3521551601 0.2103206695E-02
|
|
24 0.3636863396 0.1858002276E-03
|
|
25 0.4484244397 0.3325073415E-11
|
|
26 0.5555227437 0.5372873872E-21
|
|
27 0.5580564637 0.000000000
|
|
28 0.6281545481 0.000000000
|
|
29 0.6332768152 0.000000000
|
|
30 0.6924711839 0.000000000
|
|
31 0.6924711839 0.000000000
|
|
32 0.7832042427 0.000000000
|
|
33 0.7952492737 0.000000000
|
|
34 0.8783043671 0.000000000
|
|
35 0.8783043671 0.000000000
|
|
36 0.9263470155 0.000000000
|
|
37 0.9863700604 0.000000000
|
|
38 1.036707628 0.000000000
|
|
39 1.044288631 0.000000000
|
|
40 1.044288631 0.000000000
|
|
41 1.063730137 0.000000000
|
|
|
|
|
|
4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080511824 2.000000000
|
|
2 -1.131887251 2.000000000
|
|
3 -1.131837766 2.000000000
|
|
4 -1.131197033 2.000000000
|
|
5 -0.9429401838 2.000000000
|
|
6 -0.3974605375 2.000000000
|
|
7 -0.3620566958 2.000000000
|
|
8 -0.3528729546 2.000000000
|
|
9 -0.2816876954 2.000000000
|
|
10 -0.2755592785 2.000000000
|
|
11 -0.2700482434 2.000000000
|
|
12 0.8549464459E-01 2.000000000
|
|
13 0.1039850679 2.000000000
|
|
14 0.1197592033 2.000000000
|
|
15 0.1234063156 2.000000000
|
|
16 0.1534190222 2.000000000
|
|
17 0.1754124394 2.000000000
|
|
18 0.1903080757 2.000000000
|
|
19 0.1940948092 2.000000000
|
|
20 0.2141595996 2.000000000
|
|
21 0.3194426267 1.015072311
|
|
22 0.3245022138 0.5242393087
|
|
23 0.3329176927 0.1139393554
|
|
24 0.3879793546 0.1117036787E-05
|
|
25 0.4476081414 0.3948501584E-11
|
|
26 0.5410409716 0.1132975528E-19
|
|
27 0.5568849735 0.4033323986E-21
|
|
28 0.5593991787 0.000000000
|
|
29 0.6584128149 0.000000000
|
|
30 0.6721177465 0.000000000
|
|
31 0.6729437336 0.000000000
|
|
32 0.7949103648 0.000000000
|
|
33 0.8324112924 0.000000000
|
|
34 0.8621320579 0.000000000
|
|
35 0.8969048533 0.000000000
|
|
36 0.9027046018 0.000000000
|
|
37 1.007408242 0.000000000
|
|
38 1.029501374 0.000000000
|
|
39 1.074339136 0.000000000
|
|
40 1.076893891 0.000000000
|
|
41 1.128751369 0.000000000
|
|
|
|
|
|
5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080516644 2.000000000
|
|
2 -1.132505567 2.000000000
|
|
3 -1.131831469 2.000000000
|
|
4 -1.131188930 2.000000000
|
|
5 -0.9424033497 2.000000000
|
|
6 -0.3957960711 2.000000000
|
|
7 -0.3591814716 2.000000000
|
|
8 -0.3541178510 2.000000000
|
|
9 -0.2803661842 2.000000000
|
|
10 -0.2742954844 2.000000000
|
|
11 -0.2649640993 2.000000000
|
|
12 0.6529285235E-01 2.000000000
|
|
13 0.8559456474E-01 2.000000000
|
|
14 0.9996644008E-01 2.000000000
|
|
15 0.1245856132 2.000000000
|
|
16 0.1368456129 2.000000000
|
|
17 0.1700010221 2.000000000
|
|
18 0.1826328474 2.000000000
|
|
19 0.1855885093 2.000000000
|
|
20 0.2170695333 1.999999999
|
|
21 0.3223628472 0.7157458658
|
|
22 0.3515221243 0.2402663417E-02
|
|
23 0.3543219376 0.1333364737E-02
|
|
24 0.3924661480 0.4343671841E-06
|
|
25 0.4810317048 0.3472496309E-14
|
|
26 0.5824775475 0.000000000
|
|
27 0.6006434357 0.000000000
|
|
28 0.6229744407 0.000000000
|
|
29 0.6657928700 0.000000000
|
|
30 0.6890579125 0.000000000
|
|
31 0.6988920450 0.000000000
|
|
32 0.7600560242 0.000000000
|
|
33 0.7996811574 0.000000000
|
|
34 0.8243744493 0.000000000
|
|
35 0.8498666471 0.000000000
|
|
36 0.8644616802 0.000000000
|
|
37 0.9690775661 0.000000000
|
|
38 0.9869076605 0.000000000
|
|
39 1.034865758 0.000000000
|
|
40 1.123730309 0.000000000
|
|
41 1.128370388 0.000000000
|
|
|
|
|
|
6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080520955 2.000000000
|
|
2 -1.132455893 2.000000000
|
|
3 -1.132455893 2.000000000
|
|
4 -1.131189005 2.000000000
|
|
5 -0.9419600614 2.000000000
|
|
6 -0.3708405682 2.000000000
|
|
7 -0.3675324333 2.000000000
|
|
8 -0.3675324333 2.000000000
|
|
9 -0.2789504718 2.000000000
|
|
10 -0.2680552053 2.000000000
|
|
11 -0.2680552053 2.000000000
|
|
12 0.5666224095E-01 2.000000000
|
|
13 0.5997879306E-01 2.000000000
|
|
14 0.7470879262E-01 2.000000000
|
|
15 0.1270249798 2.000000000
|
|
16 0.1270249798 2.000000000
|
|
17 0.1634405624 2.000000000
|
|
18 0.1830815204 2.000000000
|
|
19 0.1830815204 2.000000000
|
|
20 0.2395374308 1.999999904
|
|
21 0.3512454267 0.2546590200E-02
|
|
22 0.3512454267 0.2546590200E-02
|
|
23 0.3645272715 0.1556573220E-03
|
|
24 0.4011213198 0.7023398731E-07
|
|
25 0.5183058971 0.1357696728E-17
|
|
26 0.6064363025 0.000000000
|
|
27 0.6159845550 0.000000000
|
|
28 0.6990405455 0.000000000
|
|
29 0.6990405455 0.000000000
|
|
30 0.7103510551 0.000000000
|
|
31 0.7103510551 0.000000000
|
|
32 0.7116459075 0.000000000
|
|
33 0.7967523170 0.000000000
|
|
34 0.8017254737 0.000000000
|
|
35 0.8017254737 0.000000000
|
|
36 0.8135562157 0.000000000
|
|
37 0.8435908413 0.000000000
|
|
38 0.9580560026 0.000000000
|
|
39 1.078260584 0.000000000
|
|
40 1.131358055 0.000000000
|
|
41 1.131358055 0.000000000
|
|
|
|
|
|
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080515480 2.000000000
|
|
2 -1.131875431 2.000000000
|
|
3 -1.131806375 2.000000000
|
|
4 -1.131806375 2.000000000
|
|
5 -0.9424519916 2.000000000
|
|
6 -0.3896791846 2.000000000
|
|
7 -0.3569554902 2.000000000
|
|
8 -0.3569554902 2.000000000
|
|
9 -0.2818886539 2.000000000
|
|
10 -0.2818886539 2.000000000
|
|
11 -0.2672132865 2.000000000
|
|
12 0.7778773439E-01 2.000000000
|
|
13 0.1044082288 2.000000000
|
|
14 0.1044082288 2.000000000
|
|
15 0.1249079757 2.000000000
|
|
16 0.1249079757 2.000000000
|
|
17 0.1271323455 2.000000000
|
|
18 0.2064216329 2.000000000
|
|
19 0.2064216329 2.000000000
|
|
20 0.2182249352 1.999999999
|
|
21 0.3339101530 0.9346027504E-01
|
|
22 0.3374089046 0.4586259343E-01
|
|
23 0.3374089046 0.4586259343E-01
|
|
24 0.4469383856 0.4546378260E-11
|
|
25 0.4469383856 0.4546378260E-11
|
|
26 0.5645469555 0.000000000
|
|
27 0.5734209778 0.000000000
|
|
28 0.5734209778 0.000000000
|
|
29 0.6611308349 0.000000000
|
|
30 0.6611308349 0.000000000
|
|
31 0.6990720112 0.000000000
|
|
32 0.7649570882 0.000000000
|
|
33 0.8586395019 0.000000000
|
|
34 0.8600083874 0.000000000
|
|
35 0.8600083874 0.000000000
|
|
36 0.9037216713 0.000000000
|
|
37 1.014153721 0.000000000
|
|
38 1.014153721 0.000000000
|
|
39 1.058271567 0.000000000
|
|
40 1.081035969 0.000000000
|
|
41 1.081035969 0.000000000
|
|
|
|
|
|
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080519330 2.000000000
|
|
2 -1.132445030 2.000000000
|
|
3 -1.131812433 2.000000000
|
|
4 -1.131767460 2.000000000
|
|
5 -0.9419601107 2.000000000
|
|
6 -0.3836050557 2.000000000
|
|
7 -0.3586803274 2.000000000
|
|
8 -0.3507878002 2.000000000
|
|
9 -0.2892859169 2.000000000
|
|
10 -0.2733919633 2.000000000
|
|
11 -0.2729269023 2.000000000
|
|
12 0.6420364400E-01 2.000000000
|
|
13 0.8764166715E-01 2.000000000
|
|
14 0.9832186024E-01 2.000000000
|
|
15 0.1062635871 2.000000000
|
|
16 0.1087541531 2.000000000
|
|
17 0.1320397301 2.000000000
|
|
18 0.2052526469 2.000000000
|
|
19 0.2111116135 2.000000000
|
|
20 0.2216634623 1.999999998
|
|
21 0.3395176561 0.2966527106E-01
|
|
22 0.3566335978 0.8198117851E-03
|
|
23 0.3580795416 0.6047330188E-03
|
|
24 0.4456825310 0.5922207457E-11
|
|
25 0.4889223373 0.6595245603E-15
|
|
26 0.5891636945 0.000000000
|
|
27 0.6102905989 0.000000000
|
|
28 0.6180275857 0.000000000
|
|
29 0.6198651204 0.000000000
|
|
30 0.6847960902 0.000000000
|
|
31 0.7249584754 0.000000000
|
|
32 0.7388718839 0.000000000
|
|
33 0.8161833084 0.000000000
|
|
34 0.8171221211 0.000000000
|
|
35 0.8709181696 0.000000000
|
|
36 0.8867645532 0.000000000
|
|
37 1.002014258 0.000000000
|
|
38 1.012332882 0.000000000
|
|
39 1.019115042 0.000000000
|
|
40 1.021559343 0.000000000
|
|
41 1.047306053 0.000000000
|
|
|
|
|
|
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080522680 2.000000000
|
|
2 -1.132393654 2.000000000
|
|
3 -1.132393654 2.000000000
|
|
4 -1.131754560 2.000000000
|
|
5 -0.9415133934 2.000000000
|
|
6 -0.3596386819 2.000000000
|
|
7 -0.3591852398 2.000000000
|
|
8 -0.3591852398 2.000000000
|
|
9 -0.2880959662 2.000000000
|
|
10 -0.2806251690 2.000000000
|
|
11 -0.2806251690 2.000000000
|
|
12 0.5632752636E-01 2.000000000
|
|
13 0.7491772650E-01 2.000000000
|
|
14 0.7929794789E-01 2.000000000
|
|
15 0.1088909407 2.000000000
|
|
16 0.1088909407 2.000000000
|
|
17 0.1098550334 2.000000000
|
|
18 0.2164950169 1.999999999
|
|
19 0.2164950169 1.999999999
|
|
20 0.2410648719 1.999999868
|
|
21 0.3604113155 0.3701939464E-03
|
|
22 0.3604113155 0.3701939464E-03
|
|
23 0.3684696462 0.6788161140E-04
|
|
24 0.4636321561 0.1353371421E-12
|
|
25 0.5182938651 0.1361140024E-17
|
|
26 0.5766230558 0.000000000
|
|
27 0.6015538186 0.000000000
|
|
28 0.6015538186 0.000000000
|
|
29 0.6440236851 0.000000000
|
|
30 0.6771736402 0.000000000
|
|
31 0.7573192704 0.000000000
|
|
32 0.7573192704 0.000000000
|
|
33 0.7888295933 0.000000000
|
|
34 0.8361736752 0.000000000
|
|
35 0.8661545522 0.000000000
|
|
36 0.8942150917 0.000000000
|
|
37 0.8942150917 0.000000000
|
|
38 0.9782302280 0.000000000
|
|
39 1.024092075 0.000000000
|
|
40 1.057377171 0.000000000
|
|
41 1.057377171 0.000000000
|
|
|
|
|
|
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
|
|
(state, eigenvalue and occupancy below)
|
|
1 -2.080527855 2.000000000
|
|
2 -1.132357683 2.000000000
|
|
3 -1.132357683 2.000000000
|
|
4 -1.132357683 2.000000000
|
|
5 -0.9410634384 2.000000000
|
|
6 -0.3473114993 2.000000000
|
|
7 -0.3473114993 2.000000000
|
|
8 -0.3473114993 2.000000000
|
|
9 -0.2965931205 2.000000000
|
|
10 -0.2965931205 2.000000000
|
|
11 -0.2965931205 2.000000000
|
|
12 0.4838027108E-01 2.000000000
|
|
13 0.7515130093E-01 2.000000000
|
|
14 0.7515130093E-01 2.000000000
|
|
15 0.9826324489E-01 2.000000000
|
|
16 0.9826324489E-01 2.000000000
|
|
17 0.9826324489E-01 2.000000000
|
|
18 0.2427459837 1.999999811
|
|
19 0.2427459837 1.999999811
|
|
20 0.2427459837 1.999999811
|
|
21 0.3727487023 0.2757673925E-04
|
|
22 0.3727487023 0.2757673925E-04
|
|
23 0.3727487023 0.2757673925E-04
|
|
24 0.5184055902 0.1329499565E-17
|
|
25 0.5184055902 0.1329499565E-17
|
|
26 0.5489625930 0.2137846515E-20
|
|
27 0.5489625930 0.2137846515E-20
|
|
28 0.5489625930 0.2137846515E-20
|
|
29 0.6285993875 0.000000000
|
|
30 0.7678355226 0.000000000
|
|
31 0.7678355226 0.000000000
|
|
32 0.7814941986 0.000000000
|
|
33 0.7814941986 0.000000000
|
|
34 0.7814941986 0.000000000
|
|
35 0.8648326754 0.000000000
|
|
36 0.9932575682 0.000000000
|
|
37 0.9932575682 0.000000000
|
|
38 0.9932575682 0.000000000
|
|
39 1.011442529 0.000000000
|
|
40 1.011442529 0.000000000
|
|
41 1.011442529 0.000000000
|
|
|