Error: RATTLE_vel algorithm did not converge!
Posted: Wed Jan 01, 2025 8:05 am
Hi everyone,
I just encountered an error problem "Error: RATTLE_vel algorithm did not converge!" when I tried to run NpT for a relatively large box (50 \AA^3), with constraints on the lattice angles in ICONST. It seems to be a general problem for large systems and that LANGEVIN_GAMMA, LANGEVIN_GAMMA_L and PMASS are relevant, but I have no idea about in which way I should vary them to solve the problem. These paramters in my INCAR are set to be:
LANGEVIN_GAMMA = 10 10 10
LANGEVIN_GAMMA_L = 10
PMASS = 1000
I did have tried to vary some of them, but the problem remains. Any clue on that?
Thank you very much and happy 2025!