mirror of
https://github.com/triqs/dft_tools
synced 2024-12-24 13:23:37 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
117 lines
3.7 KiB
Plaintext
117 lines
3.7 KiB
Plaintext
1 1 1 1
|
|
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15
|
|
1.000000000000000E-004
|
|
CAR
|
|
V
|
|
11 10 9
|
|
|
|
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8000000E-02
|
|
1 -30.901243 1.000000
|
|
2 -30.901242 1.000000
|
|
3 -30.901242 1.000000
|
|
4 -0.812822 1.000000
|
|
5 6.116281 0.307472
|
|
6 6.116282 0.000314
|
|
7 6.116282 0.000000
|
|
8 8.139559 0.000000
|
|
9 8.139559 0.000000
|
|
|
|
0.2000000E+00 0.0000000E+00 0.0000000E+00 0.9600000E-01
|
|
1 -31.244548 1.000000
|
|
2 -31.006017 1.000000
|
|
3 -30.904003 1.000000
|
|
4 0.680258 1.000000
|
|
5 5.527848 0.997357
|
|
6 5.837887 0.407717
|
|
7 7.226963 0.000000
|
|
8 7.781889 0.000000
|
|
9 8.207361 0.000000
|
|
|
|
0.4000000E+00 0.0000000E+00 0.0000000E+00 0.9600000E-01
|
|
1 -31.771778 1.000000
|
|
2 -31.171899 1.000000
|
|
3 -30.908401 1.000000
|
|
4 2.486834 1.000000
|
|
5 4.687631 1.003771
|
|
6 6.633241 -0.148217
|
|
7 8.121131 0.000000
|
|
8 8.444990 0.000000
|
|
9 9.443636 0.000000
|
|
|
|
0.2000000E+00 0.2000000E+00 0.0000000E+00 0.1920000E+00
|
|
1 -31.593915 1.000000
|
|
2 -31.156860 1.000000
|
|
3 -30.976267 1.000000
|
|
4 2.768444 1.000000
|
|
5 4.858815 1.008186
|
|
6 5.229541 1.085485
|
|
7 7.709737 0.000000
|
|
8 8.541449 0.000000
|
|
9 9.490980 0.000000
|
|
|
|
0.4000000E+00 0.2000000E+00 -0.5551115E-16 0.1920000E+00
|
|
1 -31.739891 1.000000
|
|
2 -31.337400 1.000000
|
|
3 -30.997116 1.000000
|
|
4 3.394894 1.000000
|
|
5 4.629829 1.000179
|
|
6 5.695587 0.810394
|
|
7 8.098534 0.000000
|
|
8 8.743598 0.000000
|
|
9 12.244586 0.000000
|
|
|
|
0.2000000E+00 0.2000000E+00 0.2000000E+00 0.6400000E-01
|
|
1 -31.617656 1.000000
|
|
2 -31.220150 1.000000
|
|
3 -31.220150 1.000000
|
|
4 4.450254 1.000000
|
|
5 4.450254 1.000000
|
|
6 4.634359 1.062133
|
|
7 8.491526 0.000000
|
|
8 8.491526 0.000000
|
|
9 12.973660 0.000000
|
|
|
|
-0.2000000E+00 0.2000000E+00 0.2000000E+00 0.4800000E-01
|
|
1 -31.296977 1.000000
|
|
2 -31.117861 1.000000
|
|
3 -31.117861 1.000000
|
|
4 1.927890 1.000000
|
|
5 5.995969 0.879283
|
|
6 6.272225 -0.010798
|
|
7 6.272226 0.000000
|
|
8 7.198547 0.000000
|
|
9 8.910235 0.000000
|
|
|
|
-0.4000000E+00 0.4000000E+00 0.2000000E+00 0.1920000E+00
|
|
1 -31.682485 1.000000
|
|
2 -31.294549 1.000000
|
|
3 -31.142973 1.000000
|
|
4 3.381464 1.000000
|
|
5 4.651227 1.002211
|
|
6 5.929509 0.183505
|
|
7 7.231965 0.000000
|
|
8 9.259558 0.000000
|
|
9 10.660847 0.000000
|
|
|
|
-0.4000000E+00 -0.4000000E+00 0.2000000E+00 0.6400000E-01
|
|
1 -31.585360 1.000000
|
|
2 -31.585359 1.000000
|
|
3 -31.188820 1.000000
|
|
4 3.846295 1.000000
|
|
5 3.846295 1.000298
|
|
6 5.810197 0.324984
|
|
7 8.723375 0.000000
|
|
8 8.723376 0.000000
|
|
9 15.381038 0.000000
|
|
|
|
-0.4000000E+00 0.4000000E+00 0.4000000E+00 0.4800000E-01
|
|
1 -31.554619 1.000000
|
|
2 -31.488158 1.000000
|
|
3 -31.488158 1.000000
|
|
4 3.090314 1.000000
|
|
5 3.105025 1.000861
|
|
6 8.500437 -0.068292
|
|
7 8.500437 0.000000
|
|
8 9.144518 0.000000
|
|
9 13.491662 0.000000
|