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) -- GitLab