[Pw_forum] question about elphonon calculation

[Eyvaz Isaev]

Dear Mohazar,

>  from elphsum : error # 3
>  q is not a vector in the dense grid

It is (almost) exactly mentioned what is wrong:
nq1,nq2,and nq3 in ph.in should be a divisor of the dense grid.

 
>     ecutwfc =35.0, ecutrho=150.0,

ecutrho looks somewhat small, it should be (8-12) times larger than ecutwfs as you use US pseudopotentials.

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Bests,
Eyvaz.

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Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com