Hi Everyone, I have post a question regarding the single atom calculation for carbon simple cubic system last month. I was using the ultra-soft pseudopotential of C as :C.pbe-van_ak.UPF. And the calculation ran fine using espresso-4.1.3 (oder version), but not for espresso-4.2.1 (latest version). So would you let me know what might have been my problem? was it my input file or the new version of quantum espresso? I also attached my input file here for more info.
Regard, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110307/d3c8f9f3/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: a2.in Type: application/octet-stream Size: 482 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110307/d3c8f9f3/attachment.obj