[Wien] Problem with force minimization
Saeed Bahramy
bahramy at riken.jp
Tue Oct 26 09:36:52 CEST 2010
Dear all,
I'm trying to do force minimization using WIEN2K. I've tried different
schemes including PORT, NEW1 and NEWT, with different step sizes for
ionic movements, but none of them has worked so far. Regardless of
them method I use, the forces reach to certain values after few steps
and then remain unchnaged (better to say that they tends to oscillate
around some certain values). My system is rather simple and due to
symmetry consideration, the force values need to be minimized only
along the z axis.
For minimization, I use the command: min_lapw -j "run_lapw -I -fc 1. -
ec 0.00001 -i 40"
Could somebody tell me what I need to add or change in my command line
or in the input files, in order to optimize the atomic positions.
Your help is greatly appreciated,
Sincerely,
S. Bahramy
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