On 22.01.2025 14:27, Paolo Giannozzi wrote:
On 1/22/25 14:05, Lucian D. Filip wrote:
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"'
insert here:
else if(iexc==-010012) then
write(6,'(t8,a)') &
& 'functional="MY_FUNNY_FUNCTIONAL"'
recompile, generate file. If QE complains that MY_FUNNY_FUNCTIONAL is
unknown, put something existing and set the XC functional you want to
use with input variable "input_dft". Of course, no warranty
Paolo
Thank you Paolo!
This solves it! Now I can move on!
Lucian
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
_______________________________________________________________________________
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 [email protected]
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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:[email protected]
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Dr. Lucian Dragos Filip
National Institute for Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: [email protected]
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
