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https://github.com/triqs/dft_tools
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1f57cd1935
Added a check to 'check_data_consistency()' that verifies that each shell contains only one sort of ions. Also added a non-functioning test (implementation is commented) for the function. It requires a full set of VASP files for an example with multiple atom sorts.
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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