[Pw_forum] repeated band structure calculation in splittet phonon calculation
thomas.gruber at physik.tu-freiberg.de
Mon Aug 1 13:32:37 CEST 2011
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?
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