Dear all For the final column in in case.in1, when should we use a state LAPW (‘0’) and when should we use an APW+lo (‘1’)???. Thanks a lot. Tarek Hammad. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151226/947c8509/attachment.html>