From 25b4bf585c87aad84dc7aed83dce0c946111b9cd Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Fri, 8 Dec 2017 17:59:47 +0200
Subject: [PATCH] Fixed another bug in the DOS conversion.
---
parser/parser-vasp/vaspparser/parser_vasprun.py | 12 +++++++-----
1 file changed, 7 insertions(+), 5 deletions(-)
diff --git a/parser/parser-vasp/vaspparser/parser_vasprun.py b/parser/parser-vasp/vaspparser/parser_vasprun.py
index c9ecd2a..6aa9f88 100644
--- a/parser/parser-vasp/vaspparser/parser_vasprun.py
+++ b/parser/parser-vasp/vaspparser/parser_vasprun.py
@@ -802,11 +802,13 @@ class VasprunContext(object):
dosV = dosA[:, :, 1]
# Convert the DOS values to SI. VASP uses the
- # following units in the output: states/eV/angstrom^3
- ev_per_joule = convert_unit(1, "eV", "J")
- a_cube_to_m_cube = convert_unit(1, "angstrom^3", "m^3")
- dosV = dosV * ev_per_joule * a_cube_to_m_cube
- dosI = dosI * ev_per_joule * a_cube_to_m_cube
+ # following units in the output:
+ # states/eV/cell. This means that the volume
+ # dependence has been introduced by multiplying
+ # by the cell volume
+ 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