Thermostating in VASP and LAMMPS

For Nose-Hoover thermostate with NVT simulation:

• In VASP use fix nvt.
• In LAMMPS set MDALGO, ISIF, and SMASS.

References

• Choice of SMASS for AIMD simulations (vasp.at)
• SMASS - Vaspwiki
• Nose-Hoover thermostat - Vaspwiki
• Category:Thermostats - Vaspwiki
• fix nvt command — LAMMPS documentation