It has well-defined up and dn component, the problem is how can I get the exact value of up and dn component individually after running run of x lapw2 -so -up -alm. Thank you very much! -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141120/cfe5b1fd/attachment.html>