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• 11:15, 26 February 2025 Jona talk contribs created page Construction:Effective potential fitting methods for phonons (Created page with "== Effective potential fitting methods for phonons == To fit the 2-body and 3-body force constant matrices molecular dynamics simulations are used to sample the effective potential energy surface for a given temperatures, volume and particle number. The molecular dynamics simulations should be conducted in the NVE ensemble, which can be set up using the following example INCAR-file. === INCAR === #INCAR molecular-dynamics tags NVE ensemble IBRION = 0...")