[Pw_forum] repeated band structure calculation in splittet phonon calculation

Thomas Gruber thomas.gruber at physik.tu-freiberg.de
Mon Aug 1 13:32:37 CEST 2011

Dear All,

In a phonon calculation with a different k-point grid than in a scf 
calculation a band structure calculation is needed for every q-point, 
but not for every irreducible representations. Now I want to split this 
phonon calculation in every q-point and every irreducible 
representations. But when I do that, there will be a band structure 
calculation in every job, but only one per q-point is necessary.
How can I save the band structure calculation to be read for every job?
Every job will be run on one core, because I got problems with the final 
run. The program was looking for a *.wfc file and I used wf_collect = 
.true. in the scf run. Everything worked fine with Version 4.3.1 when I 
didn't used wf_collect and did all jobs on one core.
Or did I something wrong and it should work?



More information about the users mailing list