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: [email protected] <[email protected]> on behalf of Lorenzo Paulatto <[email protected]> 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/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
