[QE-users] help generating pseudo potentials

[Lucian D. Filip]

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 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
>
-- 
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/