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