[Wien] shell script

[Stefaan Cottenier]

>   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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