Queries about input and output files, running specific calculations, etc.
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renjie_chen1
- Newbie
- Posts: 10
- Joined: Fri Jul 29, 2022 2:40 am
#1
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by renjie_chen1 » 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!
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christopher_sheldon1
- Global Moderator
- Posts: 74
- Joined: Mon Mar 25, 2024 1:36 pm
#2
Post
by christopher_sheldon1 » Wed Jan 08, 2025 10:57 am
Hi Renjie,
Thank you for your question. Could you attached the POSCAR, POTCAR, KPOINTS, INCAR, and OUTCAR and we can take a look at it. Do you encounter the same problems in a smaller system? Generally it is best to find the best parameters for a cheaper system before scaling to a larger one.
Happy new year!
Best wishes,
Chris