[Wien] Problem for convergence

[Torsten Andersen]

Try with more k-points (e.g., 64) and a spin-polarized calculation with 
spin-orbit coupling. I don't know what you call a big system... Ni is 
simple fcc, as far as I know.

Best regards,
Torsten Andersen.

zhgh at theory.issp.ac.cn wrote:
> Dear Wien Users,
>     Would you please solve this question ?
>     I was running spin-polarized calculation to Ni (a=b=c=14.0 Ang).
> But the big system had the difficulty of converging.The charge distance
> was oscillatory.Could you tell me how to do if I was need to be adjusted
> some parameters.
> 
>      Thank you for your help,anyway.
> 
> begards!
> 
> 

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/