[QE-users] nscf crashing

[Aritz Leonardo]

Hi:

Yes, this is related with the fact that you are probably creating your 
input file for pw.x inside a shell script (using "EOF") where you also 
call to the program. In my case it would stop like waiting for input 
without doing anything.

To solve it, you only have to create your input file separately (outside 
the script). Then the klist can be as big as you want (I don't remember 
the QE limit). Then, type "pw.x < input" and it should work.

Best

**********************************
Aritz Leonardo Liceranzu
https://aritzleonardo.wordpress.com/
Tel: (+34) 946015338

On 3/15/21 4:28 PM, Paolo Giannozzi wrote:
> 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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