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Fixed a bug in reading scale from POSCAR in PLOVasp

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This commit is contained in:
Nils Wentzell 2018-02-23 10:30:16 +01:00
parent 1a4f161ea4
commit 7599336e55
2 changed files with 4 additions and 4 deletions
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2
python/converters/plovasp/vaspio.py
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@ -363,7 +363,7 @@ class Poscar:
# Read scale # Read scale
sline = readline_remove_comments() sline = readline_remove_comments()
ascale = float(sline[0]) ascale = float(sline)
# Read lattice vectors # Read lattice vectors
self.a_brav = np.zeros((3, 3)) self.a_brav = np.zeros((3, 3))
for ia in xrange(3): for ia in xrange(3):

6
test/plovasp/vaspio/POSCAR.example.out
View File

@ -3,8 +3,8 @@ ntypes = 1
nions = [1] nions = [1]
el_names = ['V'] el_names = ['V']
a_brav: a_brav:
[[-1. 1. 1.] [[-1.4939 1.4939 1.4939]
[ 1. -1. 1.] [ 1.4939 -1.4939 1.4939]
[ 1. 1. -1.]] [ 1.4939 1.4939 -1.4939]]
q_types: q_types:
[array([[ 0., 0., 0.]])] [array([[ 0., 0., 0.]])]