[QE-users] nscf crashing

[Paolo Giannozzi]

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
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