Dear QE developers and users, I’m currently trying to compute the phonon dispersion of a 2d material with the vdw-df2-b86r functional. I have fully relaxed the structure and made sure that it is indeed a semiconductor (PBE gap > 3eV). However, the Electric Field Calculation by ph.x does not reach convergence in 100 iterations.
I’ve tried by varying alpha_mix (from 0.7 down to 0.2) and the nmix_ph (up to 20) parameters, but it didn’t solve my issue. I’m using norm conserving pseudos from pseudo-dojo. If the calculations are carried out without the vdW functional (i.e. plain PBE) the same calculation converges very quickly without any problem. Am I possibly missing something? Any help would be appreciated! Best, Michele -- Michele Re Fiorentin, PhD Department of Applied Science and Technology (DISAT) Politecnico di Torino corso Duca degli Abruzzi 24, 10129 Torino (Italy) tel: +39 0110904333
SnO_scf.in
Description: SnO_scf.in
ph.in
Description: ph.in
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
