[Wien] Molecular dynamics using Wien2k

[Gavin Abo]

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