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See Sec. 6.62.5 and 6.62.5 for brief
description of stochastic boundary conditions and Langevin thermostat, respectively.
Note that geometric constraints and metadynamics are not
supported for this simulation protocol.
Stochastic boundary conditions
- Set the standard MD-related flags: IBRION=0, TEBEG, POTIM, NSW,
- Set MDALGO to 3 to invoke Langevin dynamics 6.62.3.
- Prepare the POSCAR file in such a way that the Newtonian and Langevin
atoms are treated as different species (even if they are chemically identical)
- In POSCAR, use Selective Dynamics and corresponding logical flags to
define the frozen and movable atoms
- Using LANGEVIN_GAMMA (see 6.62.3), set friction coefficients () to zero for all
fixed and Newtonian atoms, use proper value of for Langevin atoms
N.B. Requests for support are to be addressed to: firstname.lastname@example.org