NpH ensemble: Difference between revisions
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The [[NpH ensemble]] (isoenthalpic–isobaric ensemble) is a [[:Category:Ensembles|statistical ensemble]] that is used to study material properties under the conditions of a constant particle number N, a pressure p fluctuating around an equilibrium pressure <math> \langle p \rangle </math> and a enthalpy H | The [[NpH ensemble]] (isoenthalpic–isobaric ensemble) is a [[:Category:Ensembles|statistical ensemble]] that is used to study material properties under the conditions of a constant particle number N, a pressure p fluctuating around an equilibrium pressure <math> \langle p \rangle </math> and a conserved enthalpy H (up to numerical inaccuracies). This page describes how to sample the NpH ensemble from a [[Molecular dynamics calculations|molecular-dynamics]] run. | ||
''' Instructions for setting up a NpH ensemble ''' | ''' Instructions for setting up a NpH ensemble ''' | ||
To run an NpH [[Molecular dynamics calculations|molecular-dynamics]] simulation | To run an NpH [[Molecular dynamics calculations|molecular-dynamics]] simulation {{TAGO|MDALGO|3}} has to be used. The {{TAG|LANGEVIN_GAMMA}} and {{TAG|LANGEVIN_GAMMA_L}} have to be zero to disable any thermostatting. By setting the tag {{TAGO|LANGEVIN_GAMMA|0}} the friction term and | ||
the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag {{ | the stochastic term of the [[Langevin thermostat]] will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag {{TAGO|LANGEVIN_GAMMA_L|0}}, | ||
removes the stochastic term and the friction term from the barostat, resulting in a box update | removes the stochastic term and the friction term from the barostat, resulting in a box update | ||
depending solely on the kinetic stress tensor. | depending solely on the kinetic stress tensor. The inertia of lattice degrees-of-freedom is controlled with the {{TAG|PMASS}} tag. | ||
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|style="text-align:center;"| {{TAG|LANGEVIN_GAMMA_L}} || style="text-align:center;"| 0 | |style="text-align:center;"| {{TAG|LANGEVIN_GAMMA_L}} || style="text-align:center;"| 0 | ||
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|style="text-align:center;"| {{TAG|LANGEVIN_GAMMA}} || style="text-align:center;"| 0 | |style="text-align:center;"| {{TAG|LANGEVIN_GAMMA}} || style="text-align:center;"| 0 | ||
|- | |||
| optional tags to set || style="text-align:center;"| {{TAG|PMASS}} | |||
|} | |} | ||
Latest revision as of 10:38, 21 November 2023
The NpH ensemble (isoenthalpic–isobaric ensemble) is a statistical ensemble that is used to study material properties under the conditions of a constant particle number N, a pressure p fluctuating around an equilibrium pressure and a conserved enthalpy H (up to numerical inaccuracies). This page describes how to sample the NpH ensemble from a molecular-dynamics run.
Instructions for setting up a NpH ensemble
To run an NpH molecular-dynamics simulation MDALGO = 3 has to be used. The LANGEVIN_GAMMA and LANGEVIN_GAMMA_L have to be zero to disable any thermostatting. By setting the tag LANGEVIN_GAMMA = 0 the friction term and
the stochastic term of the Langevin thermostat will be zero, such that the velocities are determined by the Hellmann-Feynman forces or machine-learned force fields only. Setting the tag LANGEVIN_GAMMA_L = 0,
removes the stochastic term and the friction term from the barostat, resulting in a box update
depending solely on the kinetic stress tensor. The inertia of lattice degrees-of-freedom is controlled with the PMASS tag.
| NpH ensemble | Langevin |
|---|---|
| MDALGO | 3 |
| ISIF | 3 |
| LANGEVIN_GAMMA_L | 0 |
| LANGEVIN_GAMMA | 0 |
| optional tags to set | PMASS |
It is recommended to equilibrate the system of interest with an NPT molecular-dynamics run before starting the NpH run. A general guide for molecular-dynamics simulations can be found on the molecular-dynamics page.
An example INCAR file for the NpH ensemble
#INCAR molecular-dynamics tags NpH ensemble IBRION = 0 # choose molecular-dynamics MDALGO = 3 # using Andersen thermostat ISIF = 3 # compute stress tensor but do not change box volume/shape TEBEG = 300 # set temperature NSW = 10000 # number of time steps POTIM = 1.0 # time step in femto seconds LANGEVIN_GAMMA = 0.0 0.0 # setting friction and stochastic term of Langevin thermostat zero LANGEVIN_GAMMA_L = 0.0 # setting friction and stochastic term of Langevin barostat zero
| Mind: This INCAR file only contains the parameters for the molecular-dynamics part. The electronic minimization or the machine learning tags have to be added. |
Related tags and articles
Molecular-dynamics calculations, ISIF, MDALGO, LANGEVIN_GAMMA, LANGEVIN_GAMMA_L, Ensembles