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

[Fariba Islam]

Initially it was 1e-8 but nscf calculation was crashing. So I searched for
a solution and in ResearchGate I found that in order to solve this I need
to decrease conv threshold or increase ecutwfc. That is why I increased it
to such high values gradually. But didn’t have any luck.

On Thursday, May 14, 2020, Stefano de Gironcoli <degironc at sissa.it> wrote:

> 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
>
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