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
219 lines
2.9 KiB
Plaintext
219 lines
2.9 KiB
Plaintext
nq = 1
|
|
ispin = 1
|
|
nelect = 11
|
|
nktot = 10
|
|
nband = 9
|
|
kpts:
|
|
[[ 0. 0. 0. ]
|
|
[ 0.2 0. 0. ]
|
|
[ 0.4 0. 0. ]
|
|
[ 0.2 0.2 0. ]
|
|
[ 0.4 0.2 -0. ]
|
|
[ 0.2 0.2 0.2]
|
|
[-0.2 0.2 0.2]
|
|
[-0.4 0.4 0.2]
|
|
[-0.4 -0.4 0.2]
|
|
[-0.4 0.4 0.4]]
|
|
kwghts:
|
|
[ 0.008 0.096 0.096 0.192 0.192 0.064 0.048 0.192 0.064 0.048]
|
|
eigs:
|
|
[[[-30.901243]
|
|
[-30.901242]
|
|
[-30.901242]
|
|
[ -0.812822]
|
|
[ 6.116281]
|
|
[ 6.116282]
|
|
[ 6.116282]
|
|
[ 8.139559]
|
|
[ 8.139559]]
|
|
|
|
[[-31.244548]
|
|
[-31.006017]
|
|
[-30.904003]
|
|
[ 0.680258]
|
|
[ 5.527848]
|
|
[ 5.837887]
|
|
[ 7.226963]
|
|
[ 7.781889]
|
|
[ 8.207361]]
|
|
|
|
[[-31.771778]
|
|
[-31.171899]
|
|
[-30.908401]
|
|
[ 2.486834]
|
|
[ 4.687631]
|
|
[ 6.633241]
|
|
[ 8.121131]
|
|
[ 8.44499 ]
|
|
[ 9.443636]]
|
|
|
|
[[-31.593915]
|
|
[-31.15686 ]
|
|
[-30.976267]
|
|
[ 2.768444]
|
|
[ 4.858815]
|
|
[ 5.229541]
|
|
[ 7.709737]
|
|
[ 8.541449]
|
|
[ 9.49098 ]]
|
|
|
|
[[-31.739891]
|
|
[-31.3374 ]
|
|
[-30.997116]
|
|
[ 3.394894]
|
|
[ 4.629829]
|
|
[ 5.695587]
|
|
[ 8.098534]
|
|
[ 8.743598]
|
|
[ 12.244586]]
|
|
|
|
[[-31.617656]
|
|
[-31.22015 ]
|
|
[-31.22015 ]
|
|
[ 4.450254]
|
|
[ 4.450254]
|
|
[ 4.634359]
|
|
[ 8.491526]
|
|
[ 8.491526]
|
|
[ 12.97366 ]]
|
|
|
|
[[-31.296977]
|
|
[-31.117861]
|
|
[-31.117861]
|
|
[ 1.92789 ]
|
|
[ 5.995969]
|
|
[ 6.272225]
|
|
[ 6.272226]
|
|
[ 7.198547]
|
|
[ 8.910235]]
|
|
|
|
[[-31.682485]
|
|
[-31.294549]
|
|
[-31.142973]
|
|
[ 3.381464]
|
|
[ 4.651227]
|
|
[ 5.929509]
|
|
[ 7.231965]
|
|
[ 9.259558]
|
|
[ 10.660847]]
|
|
|
|
[[-31.58536 ]
|
|
[-31.585359]
|
|
[-31.18882 ]
|
|
[ 3.846295]
|
|
[ 3.846295]
|
|
[ 5.810197]
|
|
[ 8.723375]
|
|
[ 8.723376]
|
|
[ 15.381038]]
|
|
|
|
[[-31.554619]
|
|
[-31.488158]
|
|
[-31.488158]
|
|
[ 3.090314]
|
|
[ 3.105025]
|
|
[ 8.500437]
|
|
[ 8.500437]
|
|
[ 9.144518]
|
|
[ 13.491662]]]
|
|
ferw:
|
|
[[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 0.307472]
|
|
[ 0.000314]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 0.997357]
|
|
[ 0.407717]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1.003771]
|
|
[-0.148217]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1.008186]
|
|
[ 1.085485]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1.000179]
|
|
[ 0.810394]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1.062133]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 0.879283]
|
|
[-0.010798]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1.002211]
|
|
[ 0.183505]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1.000298]
|
|
[ 0.324984]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]
|
|
|
|
[[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1. ]
|
|
[ 1.000861]
|
|
[-0.068292]
|
|
[ 0. ]
|
|
[ 0. ]
|
|
[ 0. ]]]
|