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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]. |