SCALEE: Difference between revisions
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[[Category:INCAR tag | [[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | ||
Latest revision as of 14:05, 16 October 2024
SCALEE = [real]
Default: SCALEE = 1
Description: This tag specifies the coupling parameter of the energies and forces between a fully interacting system and a reference system.
The tag SCALEE sets the coupling parameter and hence controls the Hamiltonian of the calculation. By default SCALEE=1 and the scaling of the energies and forces via the coupling constant is internally skipped in the code. To enable the scaling SCALEE1 has to be specified.
More information using this tag is given here.
Related tags and articles
VCAIMAGES, IMAGES, NCORE IN IMAGE1, PHON_NSTRUCT, IBRION