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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