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

[Stefano Baroni]

Fariba: luck is no substitute for practice & understanding.

> On 14 May 2020, at 16:34, Fariba Islam <ezqhaz at gmail.com> wrote:
> 
> 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 <mailto: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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— 
Stefano Baroni - Trieste —  http://stefano.baroni.me <http://stefano.baroni.me/> 




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