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

[Stefano Baroni]

The convergence threshold looks unreasonable, and so does the kinetic-energy cutoff (is it Si?)
It’s always a good practice to play around with the parameter you use to develop your own feeling about what is is reasonable and what is not. In this matter, nobody can teach you better than yourself.
SB

PS: the code did not crash —  it just informed you that you probably did something unreasonable ...


> On 14 May 2020, at 09:18, Fariba Islam <ezqhaz at gmail.com> 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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