Dear Gavin, Laurence and Peter,
Thank you very much for your helpful comments!
I will keep my goal as moderate as possible.
For my problem, I have to include SOC. I just found a way to compute the
force using wien with SOC (it seems Gerhard is also interested in this),
though it takes time
You cannot minimize with any of the canned routines available with -so as
the forces are wrong.
To my knowledge the "NOSE" option in Wien2k is more than 10 (perhaps 20)
years old, and I am not sure it works. I doubt that it has been used for
decades. If you want to do MD I suspect that other
I haven't tried MD with min_lapw.
The case.finM should be created by the script min_lapw [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-May/007135.html ].
One of the other users might know better, but it looks like your
"min_lapw -p -so" command does not look right.
I suggest you
As mewntioned before, the -so option is wrong. One cannot calculate
forces with SO in wien2k. Maybe you meant: -spfor a spin-polarized
calculation.
case.finM will be enerated automatically from the forces of a
scf-calculation. Using -so you did not calculate forces,
MOLD is in
Dear Wien2k users,
I am interested in using Mini to run MD. After reading the manual and old
mailing list, I could not find a workable example. For instance, the
manual has an example for NOSE (case.inM) not for MOLD. In the structure
optimization section, all the examples are used for
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