Queries about input and output files, running specific calculations, etc.
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IBRAHIM
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#1
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by IBRAHIM » Thu Feb 05, 2026 11:00 am
Dear VASP admin,
- For NVT ensemble and Nosé–Hoover thermostat, I am confused by the sentence on this wiki page: https://vasp.at/wiki/Molecular-dynamics_calculations, Nosé-Hoover thermostat: Set MDALGO=2. Also set SMASS>0.0 to control the coupling to the heat bath.
However, for NVT ensemble, SMASS can also be set to 0 based on SMASS wiki page.
- Also, due to the wall-time limit, can I run the simulation for a certain time and then continue from CONTCAR with WAVECAR or from only CONTCAR (without WAVECAR), to reach a longer total simulation time?
Many thanks in advance,
Ibrahim
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andreas.singraber
- Global Moderator
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#2
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by andreas.singraber » Thu Feb 05, 2026 12:55 pm
Hello!
Yes, you are correct, the Wiki should advise to set SMASS >= 0 because SMASS = 0 is used to automatically set a reasonable Nosé-mass. I modified the Wiki accordingly, thank you for noticing and mentioning it!
You can continue your MD run with or without the WAVECAR file, either will work. However, if you provide a WAVECAR file corresponding to the CONTCAR file of the previous run, the first MD step will be quicker because there is a good starting point for the electronic convergence.
All the best,
Andreas Singraber