hello Eduardo Menendez, Thanks a lot for the PP .................... I will try with this and will report soon incase of any problems ....................... ciao
Somesh On Dec 1, 2007 12:00 AM, Eduardo Ariel Menendez Proupin <eariel99 at gmail.com> wrote: > Hi, > Find attached one pseudo for Te. It is not Vanderbilt, but norm conserving > RRKJ. I had made it ultrasoft before, but there is little difference, as > long as the 4d electrons are in the core. Exchange correlation is PBE. > I use it for molecular dynamics setting ecutrho=30,ecutwfc=180, and > tqr=-true. > > Eduardo Menendez > > > 2007/11/30, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>: > > > > Send Pw_forum mailing list submissions to > > pw_forum at pwscf.org > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://www.democritos.it/mailman/listinfo/pw_forum > > or, via email, send a message with subject or body 'help' to > > pw_forum-request at pwscf.org > > > > You can reach the person managing the list at > > pw_forum-owner at pwscf.org > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of Pw_forum digest..." > > > > > > Today's Topics: > > > > 1. Te pseudopotentials (Somesh Kumar Bhattacharya) > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: Fri, 30 Nov 2007 11:03:03 +0530 > > From: "Somesh Kumar Bhattacharya" <somesh.kb at gmail.com> > > Subject: [Pw_forum] Te pseudopotentials > > To: pw_forum at pwscf.org > > Message-ID: > > <e0e40e0d0711292133s6b27af60k245fd5a9c9210ea8 at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > > > Dear Users, > > > > I wish to do some calculations on CdTe clusters using PWSCF. For this I > > need > > Vanderbilt USPP with PBE exchange correlation. > > For Cd it exist and I can get from the net. But for Te its not there. > > Can > > anyone please provide me with the required PP???? > > > > > > Regards, > > > > Somesh > > > > SOMESH KR. BHATTACHARYA Ph.no.- (O)+91- > > 020-25692678-426 > > JUNIOR RESEARCH FELLOW > > (M)+919921680580 > > DEPT. OF PHYSICS > > UNIV. OF PUNE > > GANESHKHIND > > PUNE-411007 > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > > http://www.democritos.it/pipermail/pw_forum/attachments/20071130/4ea06810/attachment.html > > > > ------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > End of Pw_forum Digest, Vol 5, Issue 58 > > *************************************** > > > > > > -- > Eduardo Menendez > > > -- > Eduardo Menendez -- Somesh Kr. Bhattacharya Department of Physics, University of Pune, Ganeshkhind, Pune - 411007 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20071201/64dd9b2d/attachment-0002.html
