[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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