[QE-users] pw.x does not recognize pseudopotential file
Luiz Felipe
luizpompermaier at hotmail.com
Mon Oct 16 15:23:23 CEST 2023
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.bing.com/th?id=OVP.NNc7iT_va7E2Q4Hity1Q9QEsDh&pid=Api]<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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20231016/3e87adaf/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: si.0_scf.out
Type: application/octet-stream
Size: 1190 bytes
Desc: si.0_scf.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20231016/3e87adaf/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot from 2023-10-16 09-32-04.png
Type: image/png
Size: 122815 bytes
Desc: Screenshot from 2023-10-16 09-32-04.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20231016/3e87adaf/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: si.0_scf.in
Type: application/octet-stream
Size: 527 bytes
Desc: si.0_scf.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20231016/3e87adaf/attachment-0001.obj>
More information about the users
mailing list