[Pw_forum] repeated band structure calculation in, splittet phonon calculation

Thomas Gruber thomas.gruber at physik.tu-freiberg.de
Fri Aug 5 14:02:47 CEST 2011


>> Or did I something wrong and it should work?
>>      
> what should work in which case and with which version of the code
> exactly?
>
>    
I wanted to know, if I can use "wf_collect = .true." in an scf run, 
which is used for input of an splittet phonon calculation with QE 4.3.1. 
Part of the &inputph for ph.x would look like this.
to create the pattern:
     nq1=3,nq2=2,nq3=3,
     start_irr=0,
     last_irr=0,
run mode 11 on q-point 8:
     nq1=3,nq2=2,nq3=3,
     start_q=8,
     last_q=8,
     start_irr=11,
     last_irr=11,
and the final run with all the *.xml file:
     nq1=3,nq2=2,nq3=3,

When I calculate everything on one core, it works. But when I run the 
scf on multiple cores and use "wf_collect = .true." then the following 
error occurs, when I run the splittet jobs on multiple core (but not on 
one core) or at the final run (even with one core):
      from openfilq : error #         1
      file $prefix.wfc not found

Thanks already for your help.

Thomas




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