From dd98f8456bd0765614b1e5092c26f784908a6f35 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Thu, 5 Oct 2017 13:11:01 +0300
Subject: [PATCH] Fixed an issue that caused by the DOS values being scaled
twice with the unit cell volume.
---
parser/parser-vasp/parser_vasprun.py | 17 ++++++-----------
1 file changed, 6 insertions(+), 11 deletions(-)
diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py
index 4d93eef..34edb13 100644
--- a/parser/parser-vasp/parser_vasprun.py
+++ b/parser/parser-vasp/parser_vasprun.py
@@ -710,7 +710,7 @@ class VasprunContext(object):
backend.pwarn("Exception trying to handle incarOut %s: %s" % (name, traceback.format_exc()))
if name == 'ENMAX' or name == 'PREC':
if name =='ENMAX': self.enmax=converter(el.text)
- if name =='PREC' :
+ if name =='PREC' :
if 'acc' in converter(el.text):
self.prec=1.3
else:
@@ -768,7 +768,7 @@ class VasprunContext(object):
except AttributeError:
backend.pwarn("Missing ENMAX for calculating plane wave basis cut off ")
except AttributeError:
- backend.pwarn("Missing PREC for calculating plane wave basis cut off ")
+ backend.pwarn("Missing PREC for calculating plane wave basis cut off ")
def onEnd_dos(self, parser, event, element, pathStr):
"density of states"
@@ -803,16 +803,11 @@ class VasprunContext(object):
dosV = dosA[:, :, 1]
# Convert the DOS values to SI. VASP uses the
- # following units in the output: states/eV/cell
- # volume in angstrom^3
+ # following units in the output: states/eV/angstrom^3
ev_per_joule = convert_unit(1, "eV", "J")
- a = self.angstrom_cell[0, :]
- b = self.angstrom_cell[1, :]
- c = self.angstrom_cell[2, :]
- cell_volume = np.dot(a, np.cross(b, c))
- cell_volume_per_m_cubed = convert_unit(cell_volume, "angstrom^3", "m^3")
- dosV = dosV * ev_per_joule * cell_volume_per_m_cubed
- dosI = dosI * ev_per_joule * cell_volume_per_m_cubed
+ 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
if self.vbTopE:
eRef = max(self.vbTopE)
--
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