[Wien] charge fluctuation problem

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Fri Jun 26 15:51:31 CEST 2015

​thank you dear Laurence for your reply.

I used these parameters: 

RMT (Mn)=2.20  RMT (Nb)=2.32  RMT (As)=2.25 a.u.  
k-point=8000 points which lead to 256 special k-points.
cut-off energy = -6.5 and 7 Ry
mixing factor = default value.
and finally i do not use U potential.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150626/13b4a5e4/attachment.html>

More information about the Wien mailing list