Update to the latest WIEN2k version. There is a program "qtl", which
lets you define the coordinate system as you like.
Am 28.10.2010 18:38, schrieb santu baidya:
> Dear all,
> I am doing SO calculation using wien2k package of
> version 2007 for a compound which is distorted. I w
ac.ir/~sjalali
www :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101029/6f3de284/attachment.htm>
Dear All,
When I add spin-orbit interaction to my calculation (UC and UN) I get
the following message after lapw0:
ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
Can somebody, please tell me what this is and what should I do to avoid
this message. Without spin-orbit, the calculation runs smoothl
3 matches
Mail list logo