Requests for technical support from the VASP group should be posted in the VASP-forum.


From Vaspwiki
Revision as of 15:06, 13 May 2019 by Karsai (talk | contribs)
Jump to navigationJump to search

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.

Related Tags and Sections


Examples that use this tag