On 22.01.2025 11:46, Lorenzo Paulatto wrote:
Hello Lucian,
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.
Also note, that the input file used to generate a UPF files can be
found inside UPF file itself.
regards
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:
# atsym z nc nv iexc psfile
O 8 1 2 -010012 upf
# n l f
1 0 2.0
2 0 2.0
2 1 4.0
# lmax
2
# l rc ep ncon nbas qcut
0 1.35 0.0 4 8 8.4
1 1.45 0.0 4 8 9.3
2 1.35 0.1 4 8 6.0
# lloc lpopt rc5 dvloc0
4 5 1.2 0.0
# l nproj debl
0 2 1.0
1 2 1.0
2 1 1.0
# icmod fcfact rcfact
3 4.0 1.5
# epsh1 epsh2 depsh
-12.0 12.0 0.02
# rlmax drl
6.0 0.01
0
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:
Begin PSP_UPF
<UPF version="2.0.1">
<PP_INFO>
This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 4.0.1 06/04/2019 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.
<PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
O 8.00 1 2 -10012 upf
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
2 1 4.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.35000 0.00000 4 8 8.40000
1 1.45000 0.00000 4 8 9.30000
2 1.35000 0.10000 4 8 6.00000
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.20000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.00000
1 2 1.00000
2 1 1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 4.00000 1.50000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER
generated="Generated using ONCVPSP code by D. R. Hamann"
author="anonymous"
date="250122"
comment=""
element="O "
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
core_correction="T"
upfout: ERROR iexc =
����
is presently unsupported for UPF output
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:
if(iexc==3 .or. iexc==-001009) then
write(6,'(t8,a)') &
& 'functional="PZ"'
else if(iexc==4 .or. iexc==-101130) then
write(6,'(t8,a)') &
& 'functional="PBE"'
else if(iexc==-109134) then
write(6,'(t8,a)') &
& 'functional="PW91"'
else if(iexc==-116133) then
write(6,'(t8,a)') &
& 'functional="PBESOL"'
else if(iexc==-102130) then
write(6,'(t8,a)') &
& 'functional="REVPBE"'
else if(iexc==-106132) then
write(6,'(t8,a)') &
& 'functional="BP"'
else if(iexc==-106131) then
write(6,'(t8,a)') &
& 'functional="BLYP"'
else if(iexc==-118130) then
write(6,'(t8,a)') &
& 'functional="WC"'
else
write(6,'(t8,a)') &
& 'upfout: ERROR iexc = ',iexc,' is presently unsupported for UPF
output'
stop
end if
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.
I hope my problem is clearer now.
Lucian
On 21/01/2025 15:01, Lucian D. Filip wrote:
Hello all,
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.
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.
It only works to generate psp8 pseudo potential files. But on the
pseudojo site one can download the upf version too.
So my questions are:
1) what software can I use to generate norm conserving upf pseudo
potentials?
2) is there another more updated version of this oncvpsp software?
3) if there is no alternative, is there a way to convert the psp8 to
upf?
Cheers,
Lucian
--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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--
Dr. Lucian Dragos Filip
National Institute for Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail:lucian.fi...@infim.ro
Website:https://lucianfilip.wordpress.com/
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
