[Wien] shell script

[Gerhard Fecher]

Principally it should be possible to use the script for volume optimization (or an adopted one).

Just make the klists and in1 files with different extensions and copy them similar to the structure files.

Gerhard
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Stefaan Cottenier [Stefaan.Cottenier at fys.kuleuven.be]
Gesendet: Dienstag, 26. Februar 2008 08:27
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] shell script

>   Is it possible to run SCF calculation by varying RKmax from 5.5 to
>  8.5 with step of 0.5 using shell scripts? Similarly for K point
> also. It will be really helpful to optimize the parameters.

It is certainly possible, but requires some preparatory work:

* prepare all the case.in1 you need, with the different RKmax, saved
under different file names
* run 'x kgen' for all the k-meshes you need, save case.kgen and
case.klist under different file names each time

Now make a very simple script that copies the first case.in1 and
case.kgen/klist to the proper directory name, runs to selfconsistency,
saves everything. Then repeat for the next file name, etc.

Stefaan

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