Template:NpT Langevin thermostat recipe

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Revision as of 11:08, 4 June 2019 by Karsai (talk | contribs) (Created page with "#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...")
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  1. Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW
  2. 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.
  3. Set MDALGO=3 to invoke the Langevin thermostat
  4. Specify friction coefficients for all species in the POSCAR file, by means of the LANGEVIN_GAMMA-tag.
  5. Specify a separate set of friction coefficient for the lattice degrees-of-freedom, using the LANGEVIN_GAMMA_L-tag.
  6. Set a mass for the lattice degrees-of-freedom, using the PMASS-tag.
  7. Optionally, one may define an external pressure (in kB), by means of the PSTRESS-tag.
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