LCPQ
/
dft_tools
mirror of https://github.com/triqs/dft_tools
3
0
Fork 0
Code Issues Releases Wiki Activity

Fixed a bug in reading scale from POSCAR in PLOVasp

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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
python/converters/plovasp/vaspio.py
View File

@ -363,7 +363,7 @@ class Poscar:
# Read scale
sline = readline_remove_comments()
ascale = float(sline[0])
ascale = float(sline)
# Read lattice vectors
self.a_brav = np.zeros((3, 3))
for ia in xrange(3):

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

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