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twist units in nexus script

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This commit is contained in:
Kevin Gasperich 2020-05-08 16:49:04 -05:00
parent 3e8404901c
commit d58bf16961
1 changed files with 1 additions and 0 deletions
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src/utils_complex/generate_pyscf_twists.py
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@ -174,6 +174,7 @@ for cell_type in cell_types:
print (cell_type) print (cell_type)
print ('===============================') print ('===============================')
s = diamond.structure.copy() s = diamond.structure.copy()
s.change_units('B') #required for supertwists to be in 1/au instead of 1/Å
kmap = s.kmap() kmap = s.kmap()
print ('supercell kpoints/twists') print ('supercell kpoints/twists')