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<div class="moz-cite-prefix">On 22.01.2025 11:46, Lorenzo Paulatto
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:95e90d97-08f1-40b3-99fe-e3c9d3ac2750@cnrs.fr">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p>Hello Lucian,</p>
<p>ONCV is not part of quantum espresso. That said, if you want an
answer regarding an error message, you should at least tell us
the message or provide the input files that caused it.</p>
<p>Also note, that the input file used to generate a UPF files can
be found inside UPF file itself.</p>
<p>regards<br>
</p>
<p><br>
</p>
</blockquote>
<br>
<p>Thank you for your answer! I am aware ONCV is not part of QE but
I figured there must be people using it to generate UPF pseudo
potentials for QE. I took the input from the pseudojo website
(html option) and wanted to recreate the pseudo potential to see
if the programs works. See below the input:</p>
<p><span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;"># atsym z nc
nv iexc psfile</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">O 8 1 2
-010012 upf</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># n l f</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">1 0 2.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">2 0 2.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">2 1 4.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># lmax</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">2</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># l rc ep
ncon nbas qcut</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">0 1.35 0.0
4 8 8.4</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">1 1.45 0.0
4 8 9.3</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">2 1.35 0.1
4 8 6.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># lloc
lpopt rc5 dvloc0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">4 5 1.2
0.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># l nproj
debl</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">0 2 1.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">1 2 1.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">2 1 1.0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># icmod
fcfact rcfact</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">3 4.0 1.5</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># epsh1
epsh2 depsh</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">-12.0 12.0
0.02</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># rlmax
drl</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">6.0 0.01</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 0</span><br>
<span style="color:#000000;background-color:#ffffff;"> </span><br>
</span></p>
<p><span style="font-family:monospace">Then I run the generation
script and it appears successful (i.e. I get the plots of each
orbitals and comparison with the full electron case) but the
output file at the end contains this error at the end:</span></p>
<p><span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">Begin PSP_UPF</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"><UPF
version="2.0.1"></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
<PP_INFO></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<br>
<span style="color:#000000;background-color:#ffffff;"> This
pseudopotential file has been produced using the code</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> ONCVPSP
(Optimized Norm-Conservinng Vanderbilt PSeudopotential)</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
scalar-relativistic version 4.0.1 06/04/2019 by D. R. Hamann</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> The code
is available through a link at URL <a
class="moz-txt-link-abbreviated"
href="http://www.mat-simresearch.com">www.mat-simresearch.com</a>.</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
Documentation with the package provides a full discription of
the</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> input
data below.</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<br>
<br>
<span style="color:#000000;background-color:#ffffff;"> While it
is not required under the terms of the GNU GPL, it is</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> suggested
that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> in any
publication using these pseudopotentials.</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<br>
<span style="color:#000000;background-color:#ffffff;">
<PP_INPUTFILE></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># ATOM AND
REFERENCE CONFIGURATION</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># atsym z
nc nv iexc psfile</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> O 8.00
1 2 -10012 upf</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># n l
f energy (Ha)</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 1 0
2.00</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 2 0
2.00</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 2 1
4.00</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#
PSEUDOPOTENTIAL AND OPTIMIZATION</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># lmax</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 2</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># l,
rc, ep, ncon, nbas, qcut</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 0
1.35000 0.00000 4 8 8.40000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 1
1.45000 0.00000 4 8 9.30000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 2
1.35000 0.10000 4 8 6.00000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># LOCAL
POTENTIAL</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># lloc,
lpopt, rc(5), dvloc0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 4 5
1.20000 0.00000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#
VANDERBILT-KLEINMAN-BYLANDER PROJECTORs</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># l,
nproj, debl</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 0 2
1.00000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 1 2
1.00000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 2 1
1.00000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># MODEL
CORE CHARGE</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># icmod,
fcfact, rcfact</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 3
4.00000 1.50000</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># LOG
DERIVATIVE ANALYSIS</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># epsh1,
epsh2, depsh</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> -12.00
12.00 0.02</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># OUTPUT
GRID</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># rlmax,
drl</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 6.00
0.01</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">#</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># TEST
CONFIGURATIONS</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># ncnf</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> 0</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># nvcnf</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"># n l
f</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
</PP_INPUTFILE></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
</PP_INFO></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> <!--
--></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> <!--
END OF HUMAN READABLE SECTION --></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> <!--
--></span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
<PP_HEADER</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
generated="Generated using ONCVPSP code by D. R. Hamann"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
author="anonymous"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
date="250122"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
comment=""</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
element="O "</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
pseudo_type="NC"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
relativistic="scalar"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
is_ultrasoft="F"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
is_paw="F"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
is_coulomb="F"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
has_so="F"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
has_wfc="F"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
has_gipaw="F"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
core_correction="T"</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
upfout: ERROR iexc = </span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">
����</span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;"> is
presently unsupported for UPF output</span><br>
<span style="color:#000000;background-color:#ffffff;"> </span><br>
</span></p>
<p><span style="font-family:monospace">I had a look in the code (I
have limited experience with these codes) and there is a
upfout.f90 which appears to deal with writing the upf files. But
it is limited to only a handful of cases for iexc variable which
controls the functional. Here is the relevant portion:</span></p>
<p><span style="font-family:monospace"> if(iexc==3 .or.
iexc==-001009) then<br>
write(6,'(t8,a)') &<br>
& 'functional="PZ"'<br>
<br>
else if(iexc==4 .or. iexc==-101130) then<br>
write(6,'(t8,a)') &<br>
& 'functional="PBE"'<br>
<br>
else if(iexc==-109134) then<br>
write(6,'(t8,a)') &<br>
& 'functional="PW91"'<br>
<br>
else if(iexc==-116133) then<br>
write(6,'(t8,a)') &<br>
& 'functional="PBESOL"'<br>
<br>
else if(iexc==-102130) then<br>
write(6,'(t8,a)') &<br>
& 'functional="REVPBE"'<br>
<br>
else if(iexc==-106132) then<br>
write(6,'(t8,a)') &<br>
& 'functional="BP"'<br>
<br>
else if(iexc==-106131) then<br>
write(6,'(t8,a)') &<br>
& 'functional="BLYP"'<br>
<br>
else if(iexc==-118130) then<br>
write(6,'(t8,a)') &<br>
& 'functional="WC"'<br>
<br>
else<br>
write(6,'(t8,a)') &<br>
& 'upfout: ERROR iexc = ',iexc,' is presently
unsupported for UPF output'<br>
stop<br>
end if<br>
</span></p>
<p><span style="font-family:monospace">As you can see oncvpsp saves
upf only for a few cases. This isn't the case with the psp8
output. That works fine with any iexc value.</span></p>
<p><span style="font-family:monospace"><br>
</span></p>
<p><span style="font-family:monospace">I hope my problem is clearer
now. <br>
</span></p>
<span style="font-family:monospace">Lucian</span>
<blockquote type="cite"
cite="mid:95e90d97-08f1-40b3-99fe-e3c9d3ac2750@cnrs.fr">
<p> </p>
<div class="moz-cite-prefix">On 21/01/2025 15:01, Lucian D. Filip
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:eeaa2cc7-3a72-4462-8972-604ff15ac587@infim.ro">Hello
all, <br>
<br>
I have been hitting a wall for about 2 days now, trying to
generate a pseudo potential with the oncvpsp code that
pseudojo.org site is using. I have installed it on my system and
it appears to only work with a handfull of options but not with
the ones from the site. <br>
<br>
<br>
More precisely I am trying to generate an LDA pseudo potential
for Oxygen in the upf format using iexc = -010012 which is
(according to the very poor documentation that comes with the
program) a combination between Perdew&Zunger (modified)
(this is the 010 part) and Perdew&Wang (the 012 part of the
iexc paramater). When I run the program, I get an error that
this option is not supported. And this is just something that
the author of the code did not implement for the upf format not
that is not possible. <br>
<br>
It only works to generate psp8 pseudo potential files. But on
the pseudojo site one can download the upf version too. <br>
<br>
<br>
So my questions are: <br>
<br>
1) what software can I use to generate norm conserving upf
pseudo potentials? <br>
<br>
2) is there another more updated version of this oncvpsp
software? <br>
<br>
3) if there is no alternative, is there a way to convert the
psp8 to upf? <br>
<br>
<br>
Cheers, <br>
<br>
<br>
Lucian <br>
<br>
</blockquote>
<div class="moz-signature">-- <br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext" moz-do-not-send="true">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</div>
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</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Lucian Dragos Filip
National Institute for Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:lucian.filip@infim.ro">lucian.filip@infim.ro</a>
Website: <a class="moz-txt-link-freetext" href="https://lucianfilip.wordpress.com/">https://lucianfilip.wordpress.com/</a></pre>
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