[Wien] Error in spin orbit calculation

[Avijeet Ray]

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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