[Wien] energy in SCF NOT CONVERGED!

[Laurence Marks]

In most cases poor convergence occurs because the problem has been
incorrectly setup. As has been said before, if you do not attach your
case.struct file and let us know which version you are using all that
anyone can do is make reasonable (or unreasonable) guesses. For
instance, for a 56 atom supercell 3000 kpts seems like too many. I
also do not know why you are using 16 history steps. While it might be
right, a RMT of 1.4 for O and 2.4 for Bi looks unusual.

Probably nobody can help with such limited information, although
someone might make a good guess.

On Wed, Oct 31, 2012 at 4:10 PM, Jose Alfredo Camargo Martinez
<sork8686 at yahoo.es> wrote:
> Greetings.
>
> I'm currently studying a 56 atoms supercell.
>
> In different runs I'm getting the same problem, there is no convergency at
> 110 cycles. The value
> ETEST oscilates between 0.03-5.0 Ry.
>
> I have already looked up for a possible solution to this problem in the
> Mailing-list and followed the
> suggestions (changes in case.inm ) but after several attempts, there is NO
> CONVERGENCY at 110
> cycles.
>
> This is my last case.inm
> - - - - - -
> MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.10 mixing FACTOR for BROYD/PRATT scheme
> 1.00 1.00 PW and CLM-scaling factors
> 9999 16 idum, HISTORY
> - - - - -
> - - - - -
> Other data:
> V_{xc}=LDA
> K_max=5.0
> L_max=10
> G_max=20
> K_point=3000(for testing)
> RMT_min=1.4 (O)
> RMT_max=2.4(Bi)
> - - - - -
>
> What is this problem due to? Do you have any suggestions?
>
> I appreciate your help.
>
> José A. Camargo Martínez
> Estudiante Doctorado en Ciencias - Física
> DEPARTAMENTO DE FÍSICA
> CINVESTAV - MÉXICO D.F.



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi