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dft_tools/python/converters/plovasp/examples/simple/EIGENVAL

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Added examples directory with one example 'simple' Apart from their direct purpose as a help to users, examples may serve as integrity tests. Eventually, one can convert them into a test suite.
2015-03-01 11:15:32 +01:00
1 1 1 1
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.4000000E-15
Added examples directory with one example 'simple' Apart from their direct purpose as a help to users, examples may serve as integrity tests. Eventually, one can convert them into a test suite.
2015-03-01 11:15:32 +01:00
1.000000000000000E-004
CAR
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
unknown system
11 8 32
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.021111 1.000000
2 -31.020263 1.000000
3 -30.943203 1.000000
4 -0.679392 1.000000
5 6.364495 1.000000
6 6.403995 1.415392
7 6.405118 0.656552
8 8.427467 0.000000
9 8.462406 0.000000
10 27.065256 0.000000
11 27.079669 0.000000
12 27.084811 0.000000
13 33.492553 0.000000
14 33.508012 0.000000
15 36.342831 0.000000
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22 52.734414 0.000000
23 64.286218 0.000000
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26 68.433639 0.000000
27 68.438526 0.000000
28 79.314749 0.000000
29 82.561855 0.000000
30 90.201928 0.000000
31 90.212352 0.000000
32 90.214646 0.000000
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.5000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.933859 1.000000
2 -31.273994 1.000000
3 -31.002804 1.000000
4 2.751953 1.000000
5 4.826546 1.000000
6 7.608192 0.506181
7 8.447978 0.013698
8 8.805597 0.000000
9 10.160425 0.000000
10 16.238915 0.000000
11 22.208053 0.000000
12 26.097135 0.000000
13 29.208402 0.000000
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15 36.047820 0.000000
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18 44.037433 0.000000
19 49.819956 0.000000
20 50.270827 0.000000
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22 54.514864 0.000000
23 57.450384 0.000000
24 59.480652 0.000000
25 60.310993 0.000000
26 61.311370 0.000000
27 65.711112 0.000000
28 66.022757 0.000000
29 73.053660 0.000000
30 74.112791 0.000000
31 76.351795 0.000000
32 81.860817 0.000000
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.0000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.933793 1.000000
2 -31.274078 1.000000
3 -31.002789 1.000000
4 2.751975 1.000000
5 4.826515 1.000000
6 7.608206 0.505538
7 8.447936 0.013703
8 8.805647 0.000000
9 10.160418 0.000000
10 16.238920 0.000000
11 22.208053 0.000000
12 26.097129 0.000000
13 29.208369 0.000000
14 32.785021 0.000000
15 36.047830 0.000000
16 36.342930 0.000000
17 40.973489 0.000000
18 44.037433 0.000000
19 49.819942 0.000000
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21 53.534457 0.000000
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23 57.450381 0.000000
24 59.480660 0.000000
25 60.310990 0.000000
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27 65.711111 0.000000
28 66.022767 0.000000
29 73.053657 0.000000
30 74.112794 0.000000
31 76.351794 0.000000
32 81.860816 0.000000
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.5000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.948528 1.000000
2 -31.310684 1.000000
3 -30.950673 1.000000
4 2.741003 1.000000
5 4.836373 1.000000
6 7.603011 0.595059
7 8.460253 0.010175
8 8.831092 0.000000
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10 16.242467 0.000000
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13 29.217952 0.000000
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28 66.013723 0.000000
29 73.071047 0.000000
30 74.111180 0.000000
31 76.360179 0.000000
32 81.882467 0.000000
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.0000000E+00 0.0000000E+00 0.5000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.874707 1.000000
2 -31.310174 1.000000
3 -31.027669 1.000000
4 2.765955 1.000000
5 4.801511 1.000000
6 7.628387 0.223703
7 8.411721 0.017667
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27 65.705227 0.000000
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29 73.055084 0.000000
30 74.129620 0.000000
31 76.343440 0.000000
32 81.873313 0.000000
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.5000000E+00 0.0000000E+00 0.5000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.929739 1.000000
2 -31.273260 1.000000
3 -31.008274 1.000000
4 2.755281 1.000000
5 4.827532 1.000000
6 7.611388 0.251113
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8 8.805913 0.000000
9 10.161691 0.000000
10 16.232955 0.000000
11 22.203248 0.000000
12 26.095501 0.000000
13 29.204662 0.000000
14 32.791814 0.000000
15 36.047734 0.000000
16 36.342925 0.000000
17 40.976757 0.000000
18 44.037429 0.000000
19 49.817837 0.000000
20 50.271685 0.000000
21 53.536577 0.000000
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23 57.450952 0.000000
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25 60.309855 0.000000
26 61.312344 0.000000
27 65.704469 0.000000
28 66.023063 0.000000
29 73.063148 0.000000
30 74.111263 0.000000
31 76.356404 0.000000
32 81.861117 0.000000
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.0000000E+00 0.5000000E+00 0.5000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.929745 1.000000
2 -31.273188 1.000000
3 -31.008340 1.000000
4 2.755278 1.000000
5 4.827537 1.000000
6 7.611394 0.250970
7 8.446217 0.011163
8 8.805863 0.000000
9 10.161734 0.000000
10 16.232944 0.000000
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15 36.047737 0.000000
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17 40.976757 0.000000
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27 65.704459 0.000000
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29 73.063144 0.000000
30 74.111271 0.000000
31 76.356399 0.000000
32 81.861109 0.000000
Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
0.5000000E+00 0.5000000E+00 0.5000000E+00 0.1250000E+00
Fixed example 'simple' and corresponding tests The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
2015-11-30 19:52:38 +01:00
1 -31.653896 1.000000
2 -31.653637 1.000000
3 -31.577957 1.000000
4 2.924545 1.000000
5 2.948676 1.000000
6 9.728656 -0.410809
7 9.770545 -0.071269
8 9.774471 0.000000
9 16.288506 0.000000
10 16.305801 0.000000
11 16.334443 0.000000
12 22.925373 0.000000
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14 28.058156 0.000000
15 36.343220 0.000000
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27 73.355489 0.000000
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29 73.373727 0.000000
30 75.649726 0.000000
31 75.664253 0.000000
32 75.665433 0.000000
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