[Wien] how can I give rotation to an atom to go to local coordinates from global coordinates from wien2k package of version 2007????

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

[Wien] MBJ Problem

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[Wien] ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

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