<div dir="ltr"><div>All available pseudopotential converters, including the one from David Vanderbilt's code in "formatted" form, have been merged into a new code 'upflib/upfconv.x' since v.6.6. The converter from "unformatted" form was deleted because 1) useless, and 2) dangerous: fortran unformatted files are not portable. It is however still available in QE v. 6.5 and earlier, or can be easily reconstructed by modifying upflib/read_uspp.f90 (search for "!unf").</div><div>Otherwise, you may format the binary file using the provided "reform.f" code, whose compilation does not require anything more complex than defining F77=ifort or something like that. <br></div><div><br></div><div>I am quite sure that there are several UPF files for Ni, generated with David Vanderbilt's code, in the QE web site and likely in other sites as well.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 15, 2020 at 7:16 AM Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br></div><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 class="gmail_default"><font size="4" face="georgia, serif">Dear Dr. Andrii</font></div><div class="gmail_default"><font size="4" face="georgia, serif">I do not find vdb2upf.x and uspp2upf.x in upftools dir.</font></div><div class="gmail_default"><font size="4" face="georgia, serif">$QE/upftools]$ ls</font></div><div class="gmail_default"><font size="4" face="georgia, serif">how_to_fix_upf.md README</font></div><div class="gmail_default"><br></div><div class="gmail_default" style="font-size:large"><span style="font-family:Verdana,Geneva,sans-serif;font-size:small"><br></span></div><div class="gmail_default" style="font-size:large"><span style="font-family:Verdana,Geneva,sans-serif;font-size:small">Regards</span></div><div class="gmail_default" style="font-size:large"><span style="font-family:Verdana,Geneva,sans-serif;font-size:small">Bhamu</span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 14, 2020 at 11:14 PM Andrii Shyichuk via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
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<p>Dear Dr Bhamu, <br><br>You should have a upftools folder in your QE directory. <br>There must be vdb2upf.x and uspp2upf.x in there, one of them should do. <br><br>Best regards.<br>Andrii Shyichuk, University of Wrocław<br><br>W dniu 2020-12-14 15:12, Dr. K. C. Bhamu napisał:</p>
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<div class="gmail_default" style="font-size:large">Dear QE users</div>
<div class="gmail_default" style="font-size:large">I wanted to use the Vanderbilt Pseudopotential for my Ni based slab as these are already used [1].</div>
<div class="gmail_default" style="font-size:large">I have downloaded [2] the tar file and followed the instructions to generate the PPs for Ni.</div>
<div class="gmail_default" style="font-size:large">I got the unformatted PP (binary format) for Ni in Pot dir.</div>
<div class="gmail_default" style="font-size:large">Now I need to use the reform.f program (from utility dir) to make them in a usable format.</div>
<div class="gmail_default" style="font-size:large">On top of this file, I see, I should define F77 but in the whole file, I could not find where to define the F77.</div>
<div class="gmail_default" style="font-size:large"> </div>
<div class="gmail_default" style="font-size:large">Could someone please help me with this? How can I convert this binary format of the Ni PP to uspp?</div>
<div class="gmail_default" style="font-size:large"> </div>
<div class="gmail_default" style="font-size:large">[1].<a href="https://journals.aps.org/prb/pdf/10.1103/PhysRevB.101.195401" target="_blank"> https://journals.aps.org/prb/pdf/10.1103/PhysRevB.101.195401</a></div>
<div class="gmail_default" style="font-size:large">[2]. <a href="http://www.physics.rutgers.edu/~dhv/uspp/#DOWNLOAD" target="_blank">http://www.physics.rutgers.edu/~dhv/uspp/#DOWNLOAD</a></div>
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<div class="gmail_default" style="font-size:large">I use ifort2020 and I usually use below for the QE compilation.</div>
<div class="gmail_default" style="font-size:large"> </div>
<div class="gmail_default" style="font-size:large"> FOPTS= -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include</div>
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<div class="gmail_default" style="font-size:large">Thank you very much</div>
<div class="gmail_default" style="font-size:large">K.C. Bhamu</div>
<div class="gmail_default" style="font-size:large">University of Ulsan</div>
<div class="gmail_default" style="font-size:large">ROK</div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>