Hello, > K_POINTS automatic > 27 27 3 0 0 0
If I understand correctly your material is a monolayer, in this case I would not use more than one k-point in the z direction, as there isn't interaction between periodic copies Also, if your material has a Dirac cone or similar feature in the electronic bands dispersion, I would use a grid that avoids including it. I.e. in the case of graphene, a grid size which is NOT divisible by 3. > ! tr2_ph=2.0d-8, ! for the stubborn dyn2 This will just give random results, if it does not converge with a stricter threshold there is some underlying problem. Apart from changing the k-points grid, you may have a shot at trying different pseudopotentials. The AK ones (from Axel Kohlmeyer) aren't the most commonly used and if any of them give some problems there is a chance it went undetected. You may try the GBRV library https://www.physics.rutgers.edu/gbrv/ or have a look at the recommendations from the Marvel group http://materialscloud.org/sssp/ hth -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
