Very thanks Axel.
On Wed, Feb 26, 2014 at 4:39 PM, Axel Kohlmeyer <akohlmey at gmail.com> wrote: > On Wed, Feb 26, 2014 at 7:09 AM, raha khalili <khadije.khalili at gmail.com> > wrote: > > > > 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? > > you seem to be new to the subject of electronic structure calculations > with a plane wave pseudopotential DFT code, thus a word of warning is > in place: > do not start with your (complex) research project right away. you > *have* to practice with (simple) materials, where the results of > calculations are known and you can gain experience how to obtain the > kind of results you are looking for. if you do this with a "new" or > "complex" system (or one that is both), you will never know, if > something is the correct answer or the result of a typo or a > misconception or just plain wrong. working with simple problems with > know results takes away this insecurity and you can verify, if you are > doing your calculations correctly. > > you should not guess and then ask a mailing list for confirmation, you > have to know by yourself based on tests. those tests, again, are much > easier to do with simple systems. > > axel. > > > 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 > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > College of Science & Technology, Temple University, Philadelphia PA, USA > International Centre for Theoretical Physics, Trieste. Italy. > > _______________________________________________ > 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/20140226/1f388f19/attachment.html
