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

Malik malik at dps.uibk.ac.at
Mon Feb 5 16:32:39 CET 2007


Hi all,

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.


More information about the Wien mailing list