Hi Suza, Are you aware of the quantum espresso Pseudo potential library?
I suspect that the <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ba.pbe-nsp-van .UPF> Ba.pbe-nsp-van.UPF pseudopotenial file will meet your needs. http://www.quantum-espresso.org/?page_id=887 <http://www.quantum-espresso.org/?page_id=887&el_id=56&unp_id=&fun_id=12&col um_k=&origin_id=> &el_id=56&unp_id=&fun_id=12&colum_k=&origin_id= I hope this helps Robert Hembree From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Suza W Sent: Tuesday, April 23, 2013 3:21 AM To: PWSCF Forum Subject: Re: [Pw_forum] PAW or USPP Hi Dr. Yun Wang, Thank you very much for your kind reply. I need a Barium GGA-PBE (& LDA) pseudopotential with 20 (including 4d10) electrons in valence. Could anyone of you kindly email me the above pseudo? Ciao, Suza. On Tue, Apr 23, 2013 at 12:11 AM, Yun Wang <yun.wang at griffith.edu.au> wrote: Hi Suza, You can't tell the types of pseudopotentials just according to the valence electrons. Actually, the valence electron numbers should be same for all the pseudopotentials. Cheers, Yun -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130423/8a0f1060/attachment.html