[QE-users] nscf calculation of 2x2x2 Si supercell

Stefano de Gironcoli degironc at sissa.it
Thu May 14 11:17:33 CEST 2020


do you really need conv_thr=1e-20 ?

stefano

On 14/05/20 09:18, Fariba Islam wrote:
> Dear all,
> My  conv_thr=1e-20 and ecutwfc=200 ecutrho=800
> My nscf calculation is crashing with the error
>
> task #        10
>      from c_bands : error #         1
>      too many bands are not converged
>
> How can I solve? From suggestions found online, I have reduced the 
> threshold and increased ecutwfc and ecutrho.
> Regards
> Fariba Islam
> Bangladesh University of Engineering and Technology
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200514/9b67f200/attachment.html>


More information about the users mailing list