EAM

Section can be repeated.

References: FOILES1986

This section specifies the input parameters for EAM potential type. [Edit on GitHub]

Keywords

• ATOMS

• PARM_FILE_NAME

Keyword descriptions

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

Defines the atomic kind involved in the nonbond potential [Edit on GitHub]

PARM_FILE_NAME: string

Aliases: PARMFILE

Usage: PARM_FILE_NAME {FILENAME}

Specifies the filename that contains the tabulated EAM potential. File structure: the first line of the potential file contains a title. The second line contains: atomic number, mass and lattice constant. These information are parsed but not used in CP2K. The third line contains: dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; drho: increment of density for the tabulated values of the embedding function (assuming rho starts in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow in order npoints lines for rho [au_c] and its derivative [au_cangstrom^-1]; npoints lines for PHI [ev] and its derivative [evangstrom^-1] and npoint lines for the embedded function [ev] and its derivative [ev*au_c^-1]. [Edit on GitHub]