<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 14 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Hi Suza, <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Are you aware of the quantum espresso Pseudo potential library?<br><br>I suspect that the </span><a href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ba.pbe-nsp-van.UPF" target="_blank"><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#AF101D;background:white;text-decoration:none'>Ba.pbe-nsp-van.UPF</span></a> pseudopotenial file will meet your needs. <span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><a href="http://www.quantum-espresso.org/?page_id=887&el_id=56&unp_id=&fun_id=12&colum_k=&origin_id=">http://www.quantum-espresso.org/?page_id=887&el_id=56&unp_id=&fun_id=12&colum_k=&origin_id=</a><o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I hope this helps<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Robert Hembree<span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>Suza W<br><b>Sent:</b> Tuesday, April 23, 2013 3:21 AM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> Re: [Pw_forum] PAW or USPP<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Hi Dr. Yun Wang, <o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Thank you very much for your kind reply. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><div><p class=MsoNormal>I need a Barium GGA-PBE (& LDA) pseudopotential with 20 (including 4d10) electrons in valence. <o:p></o:p></p></div><div><p class=MsoNormal>Could anyone of you kindly email me the above pseudo?<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Ciao,<o:p></o:p></p></div><div><p class=MsoNormal>Suza.<o:p></o:p></p></div><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal>On Tue, Apr 23, 2013 at 12:11 AM, Yun Wang <<a href="mailto:yun.wang@griffith.edu.au" target="_blank">yun.wang@griffith.edu.au</a>> wrote:<o:p></o:p></p><div><p class=MsoNormal>Hi Suza,<o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal> 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.<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Cheers,<o:p></o:p></p></div><div><p class=MsoNormal>Yun <o:p></o:p></p></div></div></div></div></div></body></html>