[QE-users] pw.x does not recognize pseudopotential file

[Paolo Giannozzi]

There is no difference in the way pseudopotentials are read between 
serial and parallel execution. In the latter, one processor reads and 
sends the data to all others. Some mpi versions may have strange ideas 
on what the "current directory" is, but if you use absolute paths, this 
is not an issue.

Paolo

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216

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On 10/16/23 15:49, Luiz Felipe wrote:
> Dear Mr. Lu,
> 
> Thanks for the help, this solves the serial running problem, although it 
> does not solve the parallel executing one.
> 
> Atenciosamente
> Luiz Felipe Pompermaier
> ------------------------------------------------------------------------
> *De:* users <users-bounces at lists.quantum-espresso.org> em nome de 
> ludwigboltzmann.sc10 at nycu.edu.tw <ludwigboltzmann.sc10 at nycu.edu.tw>
> *Enviado:* segunda-feira, 16 de outubro de 2023 10:28
> *Para:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Assunto:* Re: [QE-users] pw.x does not recognize pseudopotential file
> Dear Mr. Pompermaier:
> 
> 
> Try to use absolute path instead of relative path?
> 
> Best Regards,
> 
> HY Lu
> 
> 在 2023年10月16日 星期一 下午09:24:15 [GMT+8]， Luiz 
> Felipe<luizpompermaier at hotmail.com> 寫道：
> 
> 
> Dear qe community,
> 
> Recently, after much trouble, I managed to install qe 7.2 on Debian 11.7 OS.
> 
> I have already run the standard tests on the test-suite and except for a 
> few epw modules, all passed.
> 
> Now I'm running another test on the pw.x module trying to get some known 
> values for Si crystal¹.
> 
> The problem I'm facing, both with mpi and without, is that the pw.x 
> module cannot find the pseudopotential file, although it is rightly 
> indexed in the respective folder.
> 
> What can I do to fix this mistake?
> 
> I have also annexed the .in and .out files, and a print screen of the 
> command terminal and the pseudopotential folder.
> 
> ¹ The tutorial I am following for Si calculations is the one presented 
> by Quantum Nerd on the video https://www.youtube.com/watch?v=v1LcTLSIkZI 
> <https://www.youtube.com/watch?v=v1LcTLSIkZI>
> <https://www.youtube.com/watch?v=v1LcTLSIkZI>
> 	
> Project: 3.1 Si crystal constant and density | Quantum Espresso Tutorial 
> 2019 <https://www.youtube.com/watch?v=v1LcTLSIkZI>
> You can find the input file and reference output file in: 
> https://github.com/quantumNerd/Quantum-Espresso-Tutorial-2019-Projects
> www.youtube.com
> 
> 
> 
> Thankfully
> Luiz Felipe Pompermaier