[Pw_forum] nscf calculation

Stefano de Gironcoli degironc at sissa.it
Mon Feb 14 09:47:19 CET 2005


Your grid (400 1 1 0 0 0) looks strange to me.
why do you need so many points in the b_1 direction ?
however... this should not the source of the problem

stefano

Sergey Lisenkov wrote:

>Dear PWscf users and authors,
>
>I performed a scf calculation of a system (36 atoms). After that I tried to perform a nscf calculation (for DOS calculation). I used 'tetrahedra' method for occupations and automatic generation of k-points (400 1 1 0 0 0). I did not use the 'restart' option, but I got:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     task #        34
>     from davcio : error #         0
>     i/o error in davcio
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>What is wrong in my case?
>  Sergey
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>






More information about the users mailing list