<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Hongyi Zhao,<div class=""><br class=""></div><div class="">Further in the readme of the repository it is written:</div><div class="">In this repository, I extract the input data from ABINIT and Sg15 database to regenerate ONCVPSP in Quantum Espresso compatible UPF format. All ONCVPSP contains PSWFC section, so they should be compatible with all calculatons. Scalar relativistic and fully relativistic PP are both generated. If you're doing a spin-orbit calculatons, you should use fully relativistic ones.</div><div class=""><br class=""></div><div class="">So these potentials are very suitable for QE.</div><div class=""><br class=""></div><div class="">Pay attention that if you use the command ‘wget’ (or curl) to download the PSP files you may get the html page containing the data, which is detected as a wrong format by QE during the run. At least this is what I experienced.</div><div class=""><br class=""></div><div class="">Best regards,</div><div class=""><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 28 avr. 2020 à 09:50, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div dir="ltr" class="">On Tue, Apr 28, 2020 at 4:44 AM Hongyi Zhao <<a href="mailto:hongyi.zhao@gmail.com" class="">hongyi.zhao@gmail.com</a>> wrote:</div><div dir="ltr" class=""><br class=""></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Based on the above description, the sg15_oncv supplied here<br class="">
<a href="http://www.quantum-simulation.org/potentials/sg15_oncv/" rel="noreferrer" target="_blank" class="">http://www.quantum-simulation.org/potentials/sg15_oncv/</a>, has not the<br class="">
out-of-the-box feature for Quantum ESPRESSO.<br class="">
<br class="">
On the other hand, the <a href="https://github.com/pipidog/ONCVPSP" rel="noreferrer" target="_blank" class="">https://github.com/pipidog/ONCVPSP</a> itself was<br class="">
recently updated 2017, so it maybe outdated.<br class=""></blockquote><div class=""><br class=""></div><div class="">If you go into the sg15/ subdirectory of the above link, there are *.upf files that look perfectly fine to me</div><div class=""><br class=""></div><div class="">Paolo<br class=""></div></div>-- <br class=""><div dir="ltr" class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class=""></div></div></div></div></div></div>
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