LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-01-09 12:44:03 +01:00
Code Issues Releases Wiki Activity

Merge pull request #135 from the-hampel/unstable

Browse Source 
Fixing a bug in the vasp converter for multiple sites per unit cell
This commit is contained in:
Markus Aichhorn 2020-04-02 12:49:35 +02:00 committed by GitHub
commit 8e8ce2b67b
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 26 additions and 26 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
python/converters/vasp_converter.py
View File

@ -224,7 +224,7 @@ class VaspConverter(ConverterTools):
# TODO: check what 'irep' entry does (it seems to be very specific to dmftproj)
pars['irep'] = 0
shells.append(pars)
shion_to_shell[ish].append(ish)
shion_to_shell[ish].append(i)
shorbs_to_globalorbs[ish].append([last_dimension,
last_dimension+sh['ndim']])
last_dimension = last_dimension+sh['ndim']

BIN
test/plovasp/converter/lunio3.out.h5
View File

Binary file not shown.