[Wien] energy in SCF NOT CONVERGED!

[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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