Template:NpT Langevin thermostat recipe: Difference between revisions
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#Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} | #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}}. | ||
#Set {{TAG|ISIF}}=3 to allow for relaxation of the cell volume and shape. At the moment, dynamics with ''fixed volume+variable shape'' ({{TAG|ISIF}}=4) or ''fixed shape+variable volume'' ({{TAG|ISIF}}=7) are not available. | #Set {{TAG|ISIF}}=3 to allow for relaxation of the cell volume and shape. At the moment, dynamics with ''fixed volume+variable shape'' ({{TAG|ISIF}}=4) or ''fixed shape+variable volume'' ({{TAG|ISIF}}=7) are not available. | ||
#Set {{TAG|MDALGO}}=3 to invoke the Langevin thermostat | #Set {{TAG|MDALGO}}=3 to invoke the Langevin thermostat. | ||
#Specify friction coefficients for all species in the {{FILE|POSCAR}} file, by means of the {{TAG|LANGEVIN_GAMMA}}-tag. | #Specify friction coefficients for all species in the {{FILE|POSCAR}} file, by means of the {{TAG|LANGEVIN_GAMMA}}-tag. | ||
#Specify a separate set of friction coefficient for the lattice degrees-of-freedom, using the {{TAG|LANGEVIN_GAMMA_L}}-tag. | #Specify a separate set of friction coefficient for the lattice degrees-of-freedom, using the {{TAG|LANGEVIN_GAMMA_L}}-tag. | ||
#Set a mass for the lattice degrees-of-freedom, using the {{TAG|PMASS}}-tag. | #Set a mass for the lattice degrees-of-freedom, using the {{TAG|PMASS}}-tag. | ||
#Optionally, one may define an external pressure (in kB), by means of the {{TAG|PSTRESS}}-tag. | #Optionally, one may define an external pressure (in kB), by means of the {{TAG|PSTRESS}}-tag. | ||
Latest revision as of 11:10, 4 June 2019
- Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW.
- Set ISIF=3 to allow for relaxation of the cell volume and shape. At the moment, dynamics with fixed volume+variable shape (ISIF=4) or fixed shape+variable volume (ISIF=7) are not available.
- Set MDALGO=3 to invoke the Langevin thermostat.
- Specify friction coefficients for all species in the POSCAR file, by means of the LANGEVIN_GAMMA-tag.
- Specify a separate set of friction coefficient for the lattice degrees-of-freedom, using the LANGEVIN_GAMMA_L-tag.
- Set a mass for the lattice degrees-of-freedom, using the PMASS-tag.
- Optionally, one may define an external pressure (in kB), by means of the PSTRESS-tag.