[Wien] which forces does mini use
Kevin Jorissen
kevin.jorissen at ua.ac.be
Thu Jul 3 10:46:36 CEST 2003
Just to check that I got this right :
for a while, I was unable to use mini to relax a structure where analysis
showed sth like :
FOR01 : 5 0 0 5 (force only in z-direction)
and I therefore used an .inM-file
0.0 0.0 1.0 0.8
etc. for other atoms.
Min always stops after self-consistency for the starting structure, claiming
that forces are small.
I think this happens because mini uses the forces in the global coordinate
system, while the FOR-label marks the forces in the local system. In my
case, this results in FGA or FGL with nonzero x and y components, but zero
z-component.
So that would explain everything, and I just need to edit my inM and focus
on the right components. That seems to be working.
Did I get it right at last?
Thanks,
Kevin
EMAT, University of Antwerp, Belgium.
More information about the Wien
mailing list