Template:NVT Langevin thermostat recipe

From VASP Wiki
  1. Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW.
  2. Set ISIF=2.
  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.
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