Dear all
I am using the option wf_collect in my input file for scf calculation for a
system having 240 atoms, in order to collect the wave functions from
different processors to one place. I am doing this so that for any
postprocessing, I can use less number of processors than I had used for scf
and nscf calculations.
But when I run pp.x to generate a .cube file, my job is crashing with the
error :
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 8
from openfil_pp : error # 1
file 12scf.wfc not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
It is not finding the wfc files in the outdir. It would be so because all
the wfc had been collected.
If I do not use wf_collect option, then the above error will go, but I have
to use same number of processors (quite large) as used for scf and nscf
calculations. But, I do not want to wait in the queue for post-processing
also. Is there any solution for this?
Manjusha
PhD Student
IIT Kanpur, India
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