MDALGO

Molecular dynamics is activated by setting IBRION=0, the specific simulation protocol is chosen using MDALGO:

MDALGO=0$\vert$1$\vert$2$\vert$3$\vert$11$\vert$21$\vert$13

Default
MDALGO=0

• MDALGO=0

  Standard MD, the same behavior as if VASP were compiled without tbdyn option, i.e. all the simulation methods and flags discussed in this document are inactive.

• MDALGO=1

  Andersen thermostat (see Sec. 6.62.5)

• MDALGO=2

  Nose-Hoover thermostat, SMASS should be defined by user

• MDALGO=3

  Langevin dynamics (see Sec. 6.62.5)

• MDALGO=11

  Metadynamics with Andersen thermostat (see Sec. 6.62.1, 6.62.2 6.62.5)

• MDALGO=21

  Metadynamics with Nose Hoover Thermostat, SMASS should be defined by user (see also Sec. 6.62.1, 6.62.2)

• MDALGO=13

  up to three user-defined atomic subsystems coupled with independent Andersen thermostats (see Sec. 6.62.5)