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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140226/9b280b4a/attachment.html
