<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>To All:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Off and on for several years, I’ve searched for Pr pseudopotentials that are compatible with the UPF format used throughout most of the periodic table as contained within the Quantum-Espresso website…or elsewhere! I’ve searched the Vanderbilt, Cornell and Davis sites without success. Actually, I’ve only found four altogether by “googling around,” and none of them are compatible with QE (that is, they don’t work).<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>59pr.13.hgh<o:p></o:p></p><p class=MsoNormal>59pr.pspnc<o:p></o:p></p><p class=MsoNormal>Pr_HSCV_LDA-1.0.xml<o:p></o:p></p><p class=MsoNormal>Pr_HSCV_PBE-1.0.xml<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>So. Any advice from the QE community? Can any of the above four be “re-engineered” to be compatible? I know Pr is full of d and f electrons, but I’m looking for specifically for something that will be “reasonable” to use, say, for Pr3+, as in Pr2O3.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Should I have to “roll my own” using the generation tools contained within the QE package, any advice as to how to proceed?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Paul Grant<o:p></o:p></p><p class=MsoNormal>W2AGZ Technologies<o:p></o:p></p></div></body></html>