<div dir="ltr">Dear Dr. Kumar,<div><br></div><div>Thanks a lot for your comments. </div><div><br></div><div>Here, let me also cite some words that Prof. Vanderbilt told me </div><div><br></div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span style="font-size:12.8px">I no longer recommend using potentials in the library on my USPP<br></span><span style="font-size:12.8px">site. The site is there mainly to hold the generation code.</span><br style="font-size:12.8px"><span style="font-size:12.8px">There is now a good library of USPP potentials at</span><br style="font-size:12.8px"><span style="font-size:12.8px"> </span><a href="http://www.physics.rutgers.edu/gbrv/" rel="noreferrer" target="_blank" style="font-size:12.8px">http://www.physics.rutgers.edu<wbr>/gbrv/</a><br style="font-size:12.8px"><span style="font-size:12.8px">The potential files are provided so you should not need to generate<br></span><span style="font-size:12.8px">them.</span></blockquote><div class="gmail_extra"><br></div><div class="gmail_extra">Best wishes</div><div class="gmail_extra">Fang</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-07-24 18:30 GMT+08:00 Sonu Kumar <span dir="ltr"><<a href="mailto:1009ukumar@gmail.com" target="_blank">1009ukumar@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div style="font-size:small">I guess you can use the information given in the headers for different <br></div><div style="font-size:small">cutoff radii used for pseudoization and number of angular momentum components <br></div><div style="font-size:small">used for a pseudoized state. For more information, see the documentation of USPP.<br><br></div><div style="font-size:small">bests, sonu<br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail-m_-7951588844851813948gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)"><b>==============================<wbr>=================<br></b></span></span><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">With kind regards,<span></span><br></span></span></div><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">Dr. S Kumar, Post doctoral fellow<br></span></span></div><span><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">Physical Sciences and Engineering Divison,<span></span><br></span></span></div></span><div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)">IBN Sina Building, </span>KAUST, <br>Thuwal, KSA<br></span></div><span style="color:rgb(39,78,19)"><span style="background-color:rgb(243,243,243)"><b>==============================<wbr>=================</b></span></span></div></div></div></div></div></div></div>
<br><div class="gmail_quote"><div><div class="gmail-h5">On Sun, Jul 23, 2017 at 2:51 PM, Yue-Wen Fang <span dir="ltr"><<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="gmail-h5"><div dir="ltr">Dear all,<div><br></div><div>I downloaded the uspp-736.tar.gz, and got runatom.x through compiling in <b>SOURCE</b>. However, I found only few elements were included in the directory <b>WORK</b>, for example, the pseudopotential generation files for manganese (Mn) was not found. Do I need prepare the generation files by myself for Mn?</div><div><br></div><div>On the other hand, when downloading the UPF files from the psudopotential library of Quantum Espresso, we usually see such a note "<span style="color:rgb(51,51,51);font-size:13px">Generated by Vanderbilt code version 7.x.x</span>". For instance, <a class="gmail-m_-7951588844851813948m_-3488912111902276633element_anchor" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mn.pbe-sp-van_mit.UPF" style="font-size:13px;margin:0px;padding:0px;color:rgb(175,16,29);text-decoration-line:none;font-family:Arial,Helvetica,sans-serif" target="_blank">Mn.pbe-sp-van_mit.UPF</a> could be found from the <a href="http://www.quantum-espresso.org/pseudopotentials/" target="_blank">http://www.quantum-espress<wbr>o.org/pseudopotentials/</a>, and it was "<span style="color:rgb(51,51,51);font-size:13px">Generated by Vanderbilt code version 7.3.6". I guess these pseudopotentials should also generated by the uspp-736.tar.gz or other similar code, where can I find the generation files? Could you give some comments? Thank you very much.</span></div><div><br></div><div><span style="color:rgb(51,51,51);font-size:13px"><br></span></div><div><span style="color:rgb(51,51,51);font-size:13px">Best wishes</span></div><span class="gmail-m_-7951588844851813948HOEnZb"><font color="#888888"><div><span style="color:rgb(51,51,51);font-size:13px">Yue-Wen Fang</span></div><div>-- <br><div class="gmail-m_-7951588844851813948m_-3488912111902276633gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr">------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------<div><div style="color:rgb(80,0,80);font-family:georgia,serif;font-size:10pt"><span style="font-size:13.3333px">Visiting academic,</span><span style="font-size:13.3333px"> </span><a href="https://shanghai.nyu.edu/" style="font-size:13.3333px;color:rgb(17,85,204)" target="_blank">New York University Shanghai</a><span style="font-size:13.3333px">, China</span><br></div><div style="color:rgb(80,0,80);font-family:georgia,serif;font-size:10pt"><span style="font-size:13.3333px">Phone: <a href="tel:186%205719%203156" value="+8618657193156" style="color:rgb(17,85,204)" target="_blank">+86-18657193156</a></span><br></div><div style="color:rgb(80,0,80);font-family:georgia,serif;font-size:12.8px"><div style="font-size:10pt">Skype: Yue-Wen FANG</div><div style="font-size:10pt">Email: <a href="mailto:fyuewen@gmail.com" style="color:rgb(17,85,204)" target="_blank">fyuewen@gmail.com</a>; <span style="font-size:13.3333px"> </span><a href="mailto:yf1159@nyu.edu" style="color:rgb(17,85,204)" target="_blank"><span style="font-size:13.3333px">y</span>f1<wbr>159@nyu.edu</a></div></div><div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div></div></div></div></div>
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