ML EATOM REF: Difference between revisions
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where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. | where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc. | ||
The units of the energy are in eV/atom. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 08:44, 27 May 2019
ML_FF_EATOM = [real array]
Default: ML_FF_EATOM = 0.0
Description: Reference total energies of isolated atoms used in the machine learning force field method.
If ML_FF_EATOM is not provided in the INCAR file then 0.0 is assumed for all species in the system.
Although by not setting this tag accurate force fields can be produced, it is recommended to set this values to the appropriate values calculated by VASP. Each reference energy should be obtained from a VASP calculation of an isolated atoms in a sufficiently large simulation box. The reference is then simply taken from the Helmholtz free energy from the OSZICAR file (value following "1 F=" in that file).
The reference energy are simply set in one line as a list for each species, i.e. like the following
ML_FF_EATOM = E_1 E_2 E_3 ...
where E_1, E_2, E_2 etc. are the energies for species 1, 2, 3 etc.
The units of the energy are in eV/atom.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_ISTART, ML_FF_IERR