diff --git a/python/converters/vasp_converter.py b/python/converters/vasp_converter.py index 4362af85..8642644c 100644 --- a/python/converters/vasp_converter.py +++ b/python/converters/vasp_converter.py @@ -166,8 +166,7 @@ class VaspConverter(ConverterTools): pars = {} pars['atom'] = ion # We set all sites inequivalent -# pars['sort'] = sh['ion_sort'] - pars['sort'] = ion + pars['sort'] = sh['ion_sort'][i] pars['l'] = sh['lorb'] pars['dim'] = sh['ndim'] pars['SO'] = SO