Template:NVT Langevin thermostat recipe

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Revision as of 11:12, 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}}=2. #Set {{TAG|MDALGO}}=3 to invoke the Langevin thermosta...")
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  1. Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW.
  2. Set ISIF=2.
  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.
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