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:
--
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