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Commit ffd74fb7 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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fix dos_values

parent 88fcca3e
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parser/parser-fhi-aims/fhiaimsparser/FhiAimsDosParser.py
+ 3
− 2
View file @ ffd74fb7
...@@ -91,8 +91,9 @@ class FhiAimsDosParserContext(object): ...@@ -91,8 +91,9 @@ class FhiAimsDosParserContext(object):
# NOMAD units are 1/(J*cell) # NOMAD units are 1/(J*cell)
# convert to 1/J # convert to 1/J
self.dos_values = convert_unit(self.dos_values, '1/eV', '1/J') self.dos_values = convert_unit(self.dos_values, '1/eV', '1/J')
# convert to 1/cell # do not convert to 1/cell, as dos_values is also supposed to be over the whole
self.dos_values *= self.unit_cell_volume # cell, the notation in FHI-aims tutorial is a bit misleading
#self.dos_values *= self.unit_cell_volume
# write metadata only if values were found for both quantities # write metadata only if values were found for both quantities
if self.writeMetaData: if self.writeMetaData:
if dos_energies is not None and dos_values: if dos_energies is not None and dos_values:
......
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