Section EAM

• This section specifies the input parameters for EAM potential type.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED / EAM

• This section can be repeated.

• This section cites the following reference: [FOILES1986]

• Subsections

  • none

• Keywords

  • ATOMS
  • PARM_FILE_NAME

• Keyword descriptions

  ATOMS
  	ATOMS {Word} {Word}
  	Defines the atomic kind involved in the nonbond potential
  	This keyword cannot be repeated and it expects precisely 2 words.

  PARM_FILE_NAME
  	PARM_FILE_NAME {String}
  	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_c*angstrom^-1]; npoints lines for PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] and its derivative [ev*au_c^-1].
  	This keyword cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: PARMFILE