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mirror of https://github.com/triqs/dft_tools synced 2024-10-31 19:23:45 +01:00
dft_tools/test/python/plovasp/vaspio/EIGENVAL.example.out
Alexander Hampel 11d394fd5b synchronize dfttools with app4triqs structure
* 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
2020-06-10 17:45:53 +02:00

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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. ]]]