[Wien] initso and case.indmc/case.inorb

2012-07-31 Thread Kateryna Foyevtsova
Dear wien2k developers, while running initso_lapw, the following suggestion appears in the end: Please adapt case.indm(c) manually and copy it to case.indmc Please adapt case.inorb manually Could you please hint what exactly kind of adaptations in case.indm and case.inorb is meant here? Thanks

[Wien] initso and case.indmc/case.inorb

2012-07-31 Thread Peter Blaha
It could be, that symmetry was broken due to magnetization and the number of non-equivalent atoms changed. Then it could be that an atom (with mult=2) was broken up into 2 atoms (with mult=1) and you have to adapt the lines in case.inorb/indmc. Am 31.07.2012 13:41, schrieb Kateryna Foyevtsova: