[QE-users] help generating pseudo potentials

[Paolo Giannozzi]

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

> 
>     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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>> --------------------------------------------------------------------------------
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing listusers at lists.quantum-espresso.org
>> 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:lucian.filip at 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216