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Langevin dynamics in NVT ensemble

See Sec. 6.62.5 for brief description of Langevin thermostat.
  1. Set the standard MD-related flags: IBRION=0, TEBEG, POTIM, NSW
  2. Set ISIF=2
  3. Set MDALGO to 3 to invoke Langevin dynamics 6.62.3.
  4. Set friction coefficients for all species defined in POSCAR using LANGEVIN_GAMMA (see 6.62.3)
Note that geometric constraints and metadynamics are not available for Langevin dynamics in the current version of VASP.



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