[Wien] shell script

[Santhy Jaiker]

Thanks to Stefaan and Gerhard.  Now I am trying to run the calculation using script.  
  Dear all, 
  I have small confusion in optimization and mini.   In A2B compound, there are two free structural parameters, one for A and another one for B.   In SCF calculation, using optimum RKmax and k- point, the forces are reduced from 9.721 to 4.459 and 2.243 to 1.864.  In optimization notes L.D. Marks mentioned, look at the forces which is at least greater than 5mRy/bohr, otherwise you are more or less at the optimal positions.  In my calculation forces are less than 5, then I have to do volume optimization or mini?
  Thanks in advance.
  Regards,
  Santhy Jaiker


Gerhard Fecher <fecher at uni-mainz.de> wrote:  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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