How to accelerate convergence in ground state calculations? [SOLVED]
Posted: Thu Sep 10, 2020 1:50 pm
Dear all,
I am running a series calculations of ground state with 108 atoms using 48 cores (in a single node). The settings "autoparal and paral_kgb" are both used in input file. To get the convergence "toldfe=1e-10", about 50 steps are needed, which is quite large. Is it possible to accelerate convergence?
Best,
Daosheng
I am running a series calculations of ground state with 108 atoms using 48 cores (in a single node). The settings "autoparal and paral_kgb" are both used in input file. To get the convergence "toldfe=1e-10", about 50 steps are needed, which is quite large. Is it possible to accelerate convergence?
Best,
Daosheng