Are you using WIEN2k 14.2 with the patch to clmchange.f [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html,
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html
]?
On 8/17/2015 2:39 AM, Avijeet Ray wrote:
Dear Wien2k community and Prof. Blaha,
I am trying to do spin orbit calculation of a system having both d
and f electrons. When I am doing spin orbit calculation with
magnetization along z direction it is fine but when I am changing the
magnetization direction (e.g. 100, 110 etc) then select error is
coming in the 2nd cycle of scf cycle. I have experimented with two
similar type of systems and also changed mixing parameter but the the
same error appears. Any help would be highly appreciated.
Thanking you
Avijeet
--
Avijeet Ray
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee
Roorkee -247667
Uttarakhand
India
Mob: +91 8938908313
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