[QE-users] Molecular dynamics calculation crashing

[Elio Physics]

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:


  1.  My ecutwfc is already high (130Ry).
  2.   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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