NVT ensemble: Difference between revisions

Revision as of 13:56, 20 July 2022

The NVT ensemble (canonical ensemble) is a statistical ensemble that is used to study material properties under the conditions of a constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T. This page describes how to sample the NVT ensemble from a molecular-dynamics run.

Instructions for setting up an NVT ensemble

There are four choices of thermostats to control the temperature for the NVT ensemble: The stochastic Andersen thermostat and Langevin thermostat, as well as the deterministic Nose-Hoover thermostat and Multiple Andersen thermostats can be used. See table for the corresponding MDALGO setting and related tags.

NVT ensemble	Andersen	Langevin	Nose-Hoover	Multiple Andersen
MDALGO	1	3	0 or 2	13
additional tags to set	ANDERSEN_PROB	LANGEVIN_GAMMA	SMASS	NSUBSYS, TSUBSYS, PSUBSYS

The additional tags in the column for every thermostat have to be set. For example, the Nose-Hoover thermostat needs the additional SMASS tag. There are two implementations of the Nose-Hoover thermostat in VASP which will give the same results. The MDALGO=0 version can be used even if the code was compiled without the precompiler option -Dtbdyn. To enforce constant volume throughout the calculation, ISIF has to be set to less than three. The cell shape and volume have to be preoptimized when doing NVT simulations. This can either be done with an NPT molecular-dynamics run or by performing structure optimization with IBRION=1 or 2 and setting ISIF>2. A general guide to molecular-dynamics simulations can be found here.

Example INCAR file for the Nose-Hoover thermostat

 #INCAR molecular-dynamics tags NVT ensemble 
 IBRION = 0                   # choose molecular dynamics 
 MDALGO = 2                   # using Langevin thermostat 
 ISIF = 2                     # 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 
 SMASS = 1.0                  # setting the virtual mass for the Nose-Hoover thermostat

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.

@@ Line 1: / Line 1: @@
-The NVT ensemble is a statistical ensemble that is used to study material properties under the conditions of a
+The [[NVT ensemble]] (canonical ensemble) is a [[:Category:Ensembles|statistical ensemble]] that is used to study material properties under the conditions of a
 constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T.
 This page describes how to sample the NVT ensemble from a [[Molecular dynamics calculations|molecular-dynamics]] run.
-''' Instructions for setting up a NVT ensemble '''
+''' Instructions for setting up an NVT ensemble '''
-There are four choices of thermostats which can either be stochastic or deterministic to simulate the NVT ensemble.
+There are four choices of thermostats to control the temperature for the NVT ensemble:
-The stochastic [[Andersen thermostat]] or [[Langevin thermostat]],
+The stochastic [[Andersen thermostat]] and [[Langevin thermostat]], as well as
-the deterministic [[Nose-Hoover thermostat]] or [[MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats|Multiple Andersen thermostats]] can be used.
+the deterministic [[Nose-Hoover thermostat]] and [[MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats|Multiple Andersen thermostats]] can be used.
-See table for the corresponding {{TAG|MDALGO}} tags.
+See table for the corresponding {{TAG|MDALGO}} setting and related tags.
 {|class="wikitable" style="margin:aut
@@ Line 18: / Line 18: @@
 |}
-The additional tags in the column for every thermostat have to be set. For example the [[Nose-Hoover thermostat]] needs the additional {{TAG|SMASS}} tag. There are two implementations of the [[Nose-Hoover thermostat]] in VASP which will give the same results. The {{TAG|MDALGO}}=0 version can be used even if the code was compiled without the precompiler option [[Precompiler_options#-Dtbdyn|-Dtbdyn]].
+The additional tags in the column for every thermostat have to be set. For example, the [[Nose-Hoover thermostat]] needs the additional {{TAG|SMASS}} tag. There are two implementations of the [[Nose-Hoover thermostat]] in VASP which will give the same results. The {{TAG|MDALGO}}=0 version can be used even if the code was compiled without the precompiler option [[Precompiler_options#-Dtbdyn|-Dtbdyn]].
 To enforce constant volume throughout the calculation, {{TAG|ISIF}} has to be set to less than three. The cell shape and volume have
-to be preoptimized when doing NVT simulations. This can either be done with a [[NpT_ensemble|NPT]] [[Molecular dynamics calculations|molecular-dynamics]] run or by doing static optimization calculations with {{TAG|IBRION}}=1 or 2 and setting {{TAG|ISIF}}>2.
+to be preoptimized when doing NVT simulations. This can either be done with an [[NpT_ensemble|NPT]] [[Molecular dynamics calculations|molecular-dynamics]] run or by performing structure optimization with {{TAG|IBRION}}=1 or 2 and setting {{TAG|ISIF}}>2.
-Other tags related to molecular-dynamics simulations can be found [[Molecular dynamics calculations|here]].
+A general guide to molecular-dynamics simulations can be found [[Molecular dynamics calculations|here]].
-''An example INCAR file for the [[Nose-Hoover thermostat]] could look like''
+''Example {{FILE|INCAR}} file for the [[Nose-Hoover thermostat]]''
    #INCAR molecular-dynamics tags NVT ensemble
-   IBRION = 0                   # choose molecular dynamics
+   {{TAGBL|IBRION}} = 0                   # choose molecular dynamics
-   MDALGO = 2                   # using Langevin thermostat
+   {{TAGBL|MDALGO}} = 2                   # using Langevin thermostat
-   ISIF = 2                     # compute stress tensor but do not change box volume/shape
+   {{TAGBL|ISIF}} = 2                     # compute stress tensor but do not change box volume/shape
-   TEBEG = 300                  # set temperature
+   {{TAGBL|TEBEG}} = 300                  # set temperature
-   NSW = 10000                  # number of time steps
+   {{TAGBL|NSW}} = 10000                  # number of time steps
-   POTIM = 1.0                  # time step in femto seconds
+   {{TAGBL|POTIM}} = 1.0                  # time step in femto seconds
-   SMASS = 1.0                  # setting the virtual mass for the Nose-Hoover thermostat
+   {{TAGBL|SMASS}} = 1.0                  # setting the virtual mass for the Nose-Hoover thermostat
 {{NB|mind| This {{FILE|INCAR}} file only contains the parameters for the molecular-dynamics part. The [[Electronic minimization|electronic minimization]] or the [[Machine-learned force fields|machine learning]] tags have to be added.}}
 ==Related tags and articles==
-{{FILE|REPORT}}, [[Molecular dynamics calculations]]
+[[Molecular dynamics calculations|Molecular-dynamics calculations]], {{TAG|ISIF}}, {{TAG|MDALGO}}
 [[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]