[Wien] case.scf Concatenation in wien2K [Parallel execution]

[Javad hashemifar]

Dear Malik

Please note that case.scfX files are not the input files but they are
only output summary of the corresponding programs (lapwX, lcore, ...).
For example case.scf1 is the output summary of lapw1 NOT the input
file of lapw2.
But if you are still interested to combine the scf files of all group
of kpoints in a parallel run, please look at the lapw1para and
lap2para scripts. In these scripts (close to their ends) there are
commands that creates case.scf1 and case.scf2 out of case.scf1_X and
case.scf2_X files.
for example in the case of lapw1para the following commands does this job:

sed "/NUMBER OF K-POINTS:/s/[0-9].*/$klist/" < $case.scf1${updn}_1
>$case.scf1$updn

It means that to make case.scf1 it is enough to write the correct
number of total kpoints at the end of case.scf1_1 and other
case.scf1_X files are not required.

Bests
Javad Hashemifar

> I have a question regarding concatenation of multiple case.scf files.
> I am running wien2k on multiple sites, by splitting the case.klist file
> into multiple case.klist files and creating an appropriate lapw1_*.def
> and lapw2_*.def.
> i split the case.klist file in such a way that each case.klist_* file
> contains one kpoint data.
> after completing one iteration of the application i end up with multiple
> case.scf1_* and case.scf2_* files corresponding to each case.klist_* file.
> How do i combine these files to get a proper case.scf file which i can
> use for input to the second iteration.
>
>
> Many thanks for your help.
>
> best regards,
>
> Malik
>
> PS: Please note that neither i am using the -parallel switch nor i use
> the mpi version of  the application for parallelization.
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>


-- 
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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