Dear Raha, I again refer you to Lorenzo's comment to your previous question, however the answer is very clear!!
From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of raha khalili Sent: 26 February 2014 10:30 To: PWSCF Forum Subject: [Pw_forum] ecutwfc 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<mailto:kh.khalili at stu.umz.ac.ir> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140226/f1ae3bdd/attachment.html
