[QE-users] Errors in vc-relax calculations for a supercell

Shaona Bose shaona.bose at kgpian.iitkgp.ac.in
Sat Sep 25 20:08:01 CEST 2021


I changed the value and it's running now. Thank you!

On Sat 25 Sep, 2021, 4:05 PM Paolo Giannozzi, <p.giannozzi at gmail.com> wrote:

> On Fri, Sep 24, 2021 at 10:18 PM Shaona Bose <
> shaona.bose at kgpian.iitkgp.ac.in> wrote:
>
>   ecutwfc =   4.0424258546d+00
>>
>
> 4 Ry is an extremely small cutoff. Likely you have more processors than
> plane waves
>
> Paolo
> --
> 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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