diff --git a/python/converters/plovasp/elstruct.py b/python/converters/plovasp/elstruct.py index 6367dd00..c30b88e3 100644 --- a/python/converters/plovasp/elstruct.py +++ b/python/converters/plovasp/elstruct.py @@ -137,7 +137,7 @@ class ElectronicStructure: """ plo = self.proj_raw nproj, ns, nk, nb = plo.shape - ions = list(set([param['isite'] for param in self.proj_params])) + ions = sorted(list(set([param['isite'] for param in self.proj_params]))) nions = len(ions) norb = nproj / nions