Firstly, i have to say thank you very much for your helps. So sorry for too many questions. I changed the pseudopotentials to nonrelativistic, except Au: H.pz-rrkjus.UPF, ... . Therefore, my first ecutwfc and ectrho will be 27 and 378, respectively. I am in right way?
Raha On Wed, Feb 26, 2014 at 2:50 PM, Bertrand SITAMTZE <siyouber at yahoo.fr>wrote: > Dear Khadije, > > Usually, for US pseudopotentials, the charge density cutoff is 6 to 12 > times the wavefunctions cutoff. > The final value to be considered being dictated by the hardest > pseudopotential in your list. For your Au pseudopotential, you should use > something like ecutrho=14*ecutwfc which will be CPU consuming because the > other pseudopotentials require less. > Therefore, either you use such value for ecutrho, or you search for > another pseudopotentials for C and Au. Whatever the case, a convergence > test is welcomed! > > Bertrand > > ******CURRENT ADDRESS > IMMM, UMR CNRS 6283 > Universit? du Maine > Le Mans, France > T?l: +33 6 67 61 52 15 > e-mail: siyouber at yahoo.fr > Bertrand.Sitamtze at univ-lemans.fr > **************************************** > > > Le Mercredi 26 f?vrier 2014 12h00, raha khalili < > khadije.khalili at gmail.com> a ?crit : > Daer PW users > > I'm doing calculations on a system consist of 5 atoms. In their *ultrasoft > pseudopotential* files are suggested different minimum ecutwfc and > ecutrho. > S: Suggested minimum cutoff for wavefunctions: 18. Ry > Suggested minimum cutoff for charge density: 77. Ry > > N: Suggested minimum cutoff for wavefunctions: 39. Ry > Suggested minimum cutoff for charge density: 263. Ry > > H: Suggested minimum cutoff for wavefunctions: 46. Ry > Suggested minimum cutoff for charge density: 221. Ry > > C: Suggested minimum cutoff for wavefunctions: 37. Ry > Suggested minimum cutoff for charge density: 317. Ry > > Au: Suggested minimum cutoff for wavefunctions: 27. Ry > Suggested minimum cutoff for charge density: 391. Ry > > What is the best ecutwfc and ecutrho for such system? > Best Regards > -- > Khadije Khalili > Ph.D Student of Solid-State Physics > Department of Physics > University of Mazandaran > Babolsar, Iran > kh.khalili at stu.umz.ac.ir > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran kh.khalili at stu.umz.ac.ir -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140226/cd9dea5b/attachment.html
