[Wien] Error in spin orbit calculation

[Gavin Abo]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150817/78e80a68/attachment.html>