From ffd74fb7b562c2fcca84fa070c47b916072d7ef8 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de> Date: Sat, 6 Oct 2018 05:34:38 +0200 Subject: [PATCH] fix dos_values --- parser/parser-fhi-aims/fhiaimsparser/FhiAimsDosParser.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/parser/parser-fhi-aims/fhiaimsparser/FhiAimsDosParser.py b/parser/parser-fhi-aims/fhiaimsparser/FhiAimsDosParser.py index 707186d..824f69e 100644 --- a/parser/parser-fhi-aims/fhiaimsparser/FhiAimsDosParser.py +++ b/parser/parser-fhi-aims/fhiaimsparser/FhiAimsDosParser.py @@ -91,8 +91,9 @@ class FhiAimsDosParserContext(object): # NOMAD units are 1/(J*cell) # convert to 1/J self.dos_values = convert_unit(self.dos_values, '1/eV', '1/J') - # convert to 1/cell - self.dos_values *= self.unit_cell_volume + # do not convert to 1/cell, as dos_values is also supposed to be over the whole + # 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 if self.writeMetaData: if dos_energies is not None and dos_values: -- GitLab