[QE-users] nscf crashing

[Elio Physics]

Dear professor Paolo and Aritz,

Thank you both for the answers.

Professor Paulo, I have checked the syntax, it is correct. I have also tried running using "-in"; the problem remains.

Aritz, I did not get the idea of "inside" and "outside" the script.  Can you please clarify further?

What I am doing is that I am creating the list of kpoints using kmseh.pl and then copy paste into the input file. To run the pw.x executable I use a PBS script.

Regards


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Monday, March 15, 2021 1:28 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] nscf crashing

Something similar was reported some time ago. I don't remember exactly what and when and what was the problem and what was the solution, but I am quite sure it wasn't  a problem of QE. Please verify  that your data file contains the correct syntax and the correct number of k-points. Also please try whether "pw.x -in data-file" and  "pw.x < data.file" give the same problem

Paolo

On Sun, Mar 14, 2021 at 11:54 PM Elio Physics <Elio-Physics at live.com<mailto:Elio-Physics at live.com>> wrote:
Dear all,

I am trying to perform an nscf calculation where the points in KPOINTS are produced from kmesh.pl<http://kmesh.pl> utility. I have realized that when list of number of points exceeds a certain value (I am using 2304 points with the crystal option), the code crashes with an error:

          from card_kpoints : error #         1
      end of file while reading crystal k points

When I try producing a smaller grid  with a smaller number of points , say 1225 (crystal), the nscf calculation runs without complaints . I am using the lastest version qe-6.7. I do not recall having this problem in a previous version.

Thanks in advance


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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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