[QE-users] nscf crashing

[Paolo Giannozzi]

On Tue, Mar 16, 2021 at 4:25 PM Elio Physics <elio-physics at live.com> wrote:

>
> 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.
>

I am 100% sure (well, 99.9999%) that the problem is in your input file

Paolo


> 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>
> wrote:
>
> Dear all,
>
> I am trying to perform an nscf calculation where the points in KPOINTS are
> produced from 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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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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