From 4429cfc2044d29cde311fce13eaa8449c0571b07 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Sat, 8 Apr 2017 16:18:48 +0200
Subject: [PATCH] 0 steps -> single point calculation
---
parser/parser-vasp/parser_vasprun.py | 2 ++
1 file changed, 2 insertions(+)
diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py
index fdad0ad..6196e25 100644
--- a/parser/parser-vasp/parser_vasprun.py
+++ b/parser/parser-vasp/parser_vasprun.py
@@ -335,6 +335,8 @@ class VasprunContext(object):
nsw = int(el.text.strip())
if ibrion is None:
ibrion = -1 if nsw == 0 or nsw == 1 else 0
+ if nsw == 0:
+ ibrion = -1
self.ibrion = ibrion
if dft_plus_u:
backend.addValue("electronic_structure_method", "DFT+U")
--
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