[Pw_forum] electron-phonon coupling and pseudopotential choice

[Eyvaz Isaev]

Dear Oleg,

--- On Wed, 6/30/10, Oleg Sergeev <seoman at yandex.ru> wrote:
> i think my fault was that i didn't recalculate
> the lattice parameter for each new PP. i'll check it.
> 
I suppose, this will not fix your problem. It might be due to miscompiled ph.x. I remember, there was a comment that some compilers (I do not remember exactly which one, g95 or gfortran). Recently I had a problem with one of these compilers (on my laptop with Ubuntu 9.4) when ph.x could not read an input file.  

I tested EPI for Al using at least two different pseudopotentials (RRKJ3 type, and vbc type, though both are norm conserving), so, your problem, most likely, is not connected to pseudopotentials used.

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



> Oleg Sergeev,
> JIHT RAS, Moscow.
> 
> > example07 is meant to show the procedure to compute
> el-ph coupling NOT 
> > to represent a converged calculation of it.
> > Have you checked convergence of your calculation w.r.t
> . cutoff, 
> > k-points and so on.
> > Have you calculate consistently the lattice parameter
> of your system ?
> > stefano
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>