mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 21:03:45 +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
29 lines
1.3 KiB
Plaintext
29 lines
1.3 KiB
Plaintext
NdNiO3
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1.0
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5.3871197701 0.0000000000 0.0000000000
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0.0000000000 5.3826699257 0.0000000000
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0.0000000000 0.0000000000 7.6093997955
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Nd Ni O
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4 4 12
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Direct
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0.995800018 0.035000000 0.250000000
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0.004199982 0.964999974 0.750000000
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0.495800018 0.465000004 0.750000000
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0.504199982 0.535000026 0.250000000
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0.500000000 0.000000000 0.000000000
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0.000000000 0.500000000 0.000000000
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0.500000000 0.000000000 0.500000000
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0.000000000 0.500000000 0.500000000
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0.069300003 0.489699990 0.250000000
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0.930700004 0.510300040 0.750000000
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0.569299996 0.010300010 0.750000000
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0.430700004 0.989699960 0.250000000
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0.716600001 0.287099987 0.039500002
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0.283399999 0.712900043 0.960500002
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0.216600001 0.212900013 0.960500002
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0.783399999 0.787099957 0.039500002
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0.283399999 0.712900043 0.539499998
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0.716600001 0.287099987 0.460500002
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0.783399999 0.787099957 0.460500002
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0.216600001 0.212900013 0.539499998
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