The ABINIT Users Mailing List ( CLOSED )

[yajielei@gwu.edu]

Dear ABINIT users,

Could I ask you a question about the calculation of upercell
in ABINIT?

Now I am doing some calculation for Bi4Ti3O12(BIT) materials. 
I tried it with nband=250. I think that is large enough. After 
costing a very long time, however, I still got the information 
as following

scfcge : ERROR -
  Potential-based CG line minimization not converged
after 13 restarts.
  Action : read the eventual warnings about lack of
convergence.
  Some might be relevant. Otherwise, raise nband.

Could you give me any suggestion or any experience
about the related variable setting for such a large
supercell calculation. Looking forward to your kind
reply.

Most appreciate. 

Sincerely
Yajie Lei

Department of Mechanical and Aerospace Engineering
School of Engineering and Applied Science
George Washington University
Email: yajielei@gwu.edu