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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