[Wien] Molecular dynamics using Wien2k

[Laurence Marks]

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 codes such as QE are
much better, as they focus on that.

In principle MSR1a could be modified to do MD, but this would take about 1
person year and I have not heard of any volunteers.

On Thu, Dec 17, 2015 at 11:50 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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 run in the terminal the command: min_lapw -h
>
> I'm not seeing an option for '-so' in the output from that command.
>
> Since you did not use '-j', it looks like the script uses "run_lapw -I
> -fc 1. -i 40" by default (whereas '-sp' should use "runsp_lapw -I -fc 1.
> -i 40" by default).
>
> For SO, you probably need to use the "-j" option:
>
> min_lapw -p -j "runsp_lapw -I -so -fc 1. -i 40"
>
> or it looks like there is the '-m' option that will extract force-input
> and execute mini (without JOB) and exit.
>
> On 10/23/2003 8:03 PM, Guo-ping Zhang wrote:
> > 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
> > minimization (which works well for my problem using MSR1a option in
> > case.inm though the mixer is very slow).
> >
> > I tried to use min_lapw -p -so (after a prior successful SCF)  but
> > failed, since it needs case.finM (but the manual does not say how to
> > get case.finM). I already looked at haupt_cad.f, which seems to work.
> >
> > Has anyone succeeded using Wien2k to run MD?
> >
> > If so, is it possible to share with me some details how this is done?
> >
> > I would appreciate any hints.
> >
> >
> > Thanks a lot in advance!
> >
> > Guoping
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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