<div dir="ltr"><div>You find UPF files for FHI pseudopotentials here:<br></div><div> <a href="https://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site">https://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site</a></div><div>The 6.5 version of the converter doesn't work, for reasons I ignore, but the latest version works.<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Dec 19, 2020 at 8:58 AM Soumyadeep <<a href="mailto:soumyadeep@rrcat.gov.in">soumyadeep@rrcat.gov.in</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">Dear All,<br>
I am getting blank output file after converting a fhi PP to UPF <br>
format. The output file after the completion of program is blank. Please <br>
help.<br>
<br>
/home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x 26-Fe.LDA.fhi<br>
<br>
Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 <br>
(2009);<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 <br>
(2017);<br>
URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More <br>
details at<br>
<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 1 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
Assuming abinit format. First line:<br>
iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang <br>
(1992), l= 1 local<br>
Pseudopotential without NLCC successfully read<br>
Confirm or modify l max, l loc (read: 3 1) > 3,1<br>
PPs in FHI format do not contain information on atomic valence <br>
(pseudo-)wavefunctions<br>
Provide the label and the occupancy for each atomic wavefunction used in <br>
the PP generation<br>
If unknown: list valence wfcts and occupancies for the atomic ground <br>
state in increasing l order: s,p,d,f<br>
Wavefunction # 1: label (e.g. 4s), occupancy > 3s,2<br>
Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2<br>
Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6<br>
Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6<br>
Pseudopotential successfully converted<br>
Output PP file in UPF format :26-Fe.LDA.fhi.UPF<br>
Pseudopotential successfully written<br>
Please review the content of the PP_INFO fields<br>
*** Please TEST BEFORE USING !!! ***<br>
<br>
FHI2UPF : 0.00s CPU 1m23.70s WALL<br>
<br>
<br>
This run was terminated on: 13:14:48 19Dec2020<br>
<br>
=------------------------------------------------------------------------------=<br>
JOB DONE.<br>
=------------------------------------------------------------------------------=<br>
<br>
with many thanks best regards<br>
Soumyadeep<br>
-------------------------------------------------------------------<br>
Soumyadeep Ghosh,<br>
Senior Research Fellow,<br>
Homi Bhabha National Institute (HBNI),<br>
Raja Ramanna Centre for Advanced Technology, Indore, India-452013<br>
Mob: (+91)9424664553<br>
User Lab: 0731244-2580<br>
Email: <a href="mailto:soumyadeepghosh35@gmail.com" target="_blank">soumyadeepghosh35@gmail.com</a>, <a href="mailto:soumyadeep@rrcat.gov.in" target="_blank">soumyadeep@rrcat.gov.in</a><br>
-------------------------------------------------------------------_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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>