[Pw_forum] ph.x run on GRID including drho_star for d3q.x calculation

[Min Hong]

Hi Lorenzo,

Thanks for your kind response.

Is it enough to calculate the phonon linewidth and thermal conductivity just using the Gamma point?

Regards,

Min
________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Sent: Monday, 13 March 2017 1:59 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] ph.x run on GRID including drho_star for d3q.x  calculation

On Sunday, 12 March 2017 13:27:33 CET Min Hong wrote:
 drho_star%open = .true.
> drho_star%ext  = 'drho',
> drho_star%dir  = ‘FILDRHO’
>
> Then following this, I can continue to use d3q.x.

Dear Min,
this won't work. It is not impossible to do, but I do not have the time to do
it. In general, saving the variation of the potential of charge density does
not work when using the grid parallelization.

On another not, if it is heavy for you to run the phonon calculation, you have
no chance to run the D3 one, as it takes much longer for the same grid,
approximately the size of the grid times longer.  (unless the grid is only
Gamma, in which case it is a few times faster)

hth

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
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