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 0.0 0.0 0.0
(and it worked well)
Another calculation has lines like (1):
:FSUM : Sum of forces Fx,Fy,Fz 0.0
It is hard to say as you don't provide enough information.
In the second case you apparently have a structure without a center of
symmetry and something very, very bad is going on along the z axis as
the sum of forces should be zero with OK RKMAX/RMT etc.
On Fri, Jun 3, 2011 at 2:27 AM, Lyudmila
If you have inversion symmetry, then :FSUM should always be exactly zero,
even when you have only partial (or wrong) forces.
If you do not inversion, :FSUM should still be zero, but due to non-scf
conditions
or other problems with basis sets,... it might not be the case.
The whole set of
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