From abf9f966b6c584c450e49b57e29ed0de022becdc Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Thu, 3 May 2018 13:42:01 +0200
Subject: [PATCH] fix integrated dos value
---
parser/parser-vasp/vaspparser/parser_vasprun.py | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/parser/parser-vasp/vaspparser/parser_vasprun.py b/parser/parser-vasp/vaspparser/parser_vasprun.py
index 6aa9f88..02e5117 100644
--- a/parser/parser-vasp/vaspparser/parser_vasprun.py
+++ b/parser/parser-vasp/vaspparser/parser_vasprun.py
@@ -806,9 +806,10 @@ class VasprunContext(object):
# states/eV/cell. This means that the volume
# dependence has been introduced by multiplying
# by the cell volume
+ # the integrated dos value is the number of electrons until that energy level
+ # and thus not directly energy dependent anymore
joule_in_ev = convert_unit(1, "eV", "J")
dosV = dosV / joule_in_ev
- dosI = dosI / joule_in_ev
if self.vbTopE:
eRef = max(self.vbTopE)
--
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