Template:NpT Langevin thermostat recipe

From VASP Wiki
  1. Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW.
  2. Set ISIF=3 to allow for relaxation of the cell volume and shape. At the moment, dynamics with fixed volume+variable shape (ISIF=4) or fixed shape+variable volume (ISIF=7) are not available.
  3. Set MDALGO=3 to invoke the Langevin thermostat.
  4. Specify friction coefficients for all species in the POSCAR file, by means of the LANGEVIN_GAMMA-tag.
  5. Specify a separate set of friction coefficient for the lattice degrees-of-freedom, using the LANGEVIN_GAMMA_L-tag.
  6. Set a mass for the lattice degrees-of-freedom, using the PMASS-tag.
  7. Optionally, one may define an external pressure (in kB), by means of the PSTRESS-tag.
Retrieved from "https://www.vasp.at/wiki/index.php?title=Template:NpT_Langevin_thermostat_recipe&oldid=8552"