[QE-users] Molecular dynamics calculation crashing

[Nicola Marzari]

Try the parameters from this, and report?

https://www.materialscloud.org/work/tools/qeinputgenerator

130Ry seems excessive, and difficult to say without knowing the other parameters of the run 

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http://theossrv1.epfl.ch/Main/Contact

> On 7 Aug 2022, at 21:03, Elio Physics <Elio-Physics at live.com> wrote:
> 
> 
> Dear QE users,
> 
> I am trying to perform some molecular dynamics (MD) calculations on some 2D system I am working on. The unit cell has two atoms per unit cell. I have created a 3x3x1 supercell (18 atoms) ,  which will be the target of the MD job.
> However, whatever I do, I keep on getting the famous 'too many bands not converged..' error, with the code crashing instantly afterwards. I know that this problem has been reported before. I have tried the suggested remedies:
> 
> My ecutwfc is already high (130Ry).
>  I have decreased the conv_thr to 10^(-10).
> Neither solution seems to resolve the issue. Note that , if I use the unit cell (of two atoms) to perform the MD, the code works perfectly fine.
> However, it is important to perform the MD on a supercell of the material.
> 
> Any other suggestions? my version is QE-6.7
> 
> Regards and thanks in advance 
> 
> Elio Moujaess
> Adjunct professor
> Federal University of Rondonia
> Brazil
> 
> 
> 
>  
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