[Wien] energy in SCF NOT CONVERGED!

[Hong Jiang]

Hi there,
If your system is metallic, you could try to use a finite electronic 
temperature to accelerate the SCF convergence.  For that you can modify 
the third line of case.in2, and set efmod to TEMP and set eval to, say, 
0.002.
I hope it helps.

   Hong


? 2012-11-01 5:10, Jose Alfredo Camargo Martinez ??:
> 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.
>
>
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