[Wien] new optimization scheme

Lyudmila V. Dobysheva lyu at otf.pti.udm.ru
Fri Jun 3 09:27:49 CEST 2011


Dear WIEN developers,

I started using the new optimization scheme that is in mixer (MSR1a). In one 
calculation I had lines
:FSUM  : Sum of forces Fx,Fy,Fz   0.00000   0.00000   0.00000
(and it worked well)

Another calculation has lines like (1):
:FSUM  : Sum of forces Fx,Fy,Fz   0.00000   0.00000  -1466.20200 
and in addtion some remark just after :RTO lines  (2):
Note: symmetry trapping
I do not know yet whether it works good as the process is going on. Energy is 
decreasing, but forces still not.

What these 1 and 2 mean and aren't they bad?

Best regards
  Lyudmila Dobysheva 
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