Interface pinning calculations
Interface pinning uses the [math]\displaystyle{ Np_zT }[/math] ensemble where the barostat only acts along the [math]\displaystyle{ z }[/math] direction. This ensemble uses a Langevin thermostat and a Parrinello-Rahman barostat with lattice constraints in the remaining two dimensions. The solid-liquid interface must be in the [math]\displaystyle{ x }[/math]-[math]\displaystyle{ y }[/math] plane perpendicular to the action of the barostat.
Set the following tags for the interface pinning method:
- OFIELD_Q6_NEAR
- Defines the near-fading distance [math]\displaystyle{ n }[/math].
- OFIELD_Q6_FAR
- Defines the far-fading distance [math]\displaystyle{ f }[/math].
- OFIELD_KAPPA
- Defines the coupling strength [math]\displaystyle{ \kappa }[/math] of the bias potential.
- OFIELD_A
- Defines the desired value of the order parameter [math]\displaystyle{ A }[/math].
The following example INCAR file calculates the interface pinning in sodium[1]:
TEBEG = 400 # temperature in K POTIM = 4 # timestep in fs IBRION = 0 # run molecular dynamics ISIF = 3 # use Parrinello-Rahman barostat for the lattice MDALGO = 3 # use Langevin thermostat LANGEVIN_GAMMA_L = 3.0 # friction coefficient for the lattice degree of freedoms (DoF) LANGEVIN_GAMMA = 1.0 # friction coefficient for atomic DoFs for each species PMASS = 100 # mass for lattice DoFs LATTICE_CONSTRAINTS = F F T # fix x-y plane, release z lattice dynamics OFIELD_Q6_NEAR = 3.22 # near fading distance for function w(r) in Angstrom OFIELD_Q6_FAR = 4.384 # far fading distance for function w(r) in Angstrom OFIELD_KAPPA = 500 # strength of bias potential in eV/(unit of Q)^2 OFIELD_A = 0.15 # desired value of the Q6 order parameter
References