ATOMS |
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| ATOMS {KIND1} {KIND2}
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| Defines the atomic kind involved in the nonbond potential
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| This required keyword expects precisely 2 words |
PARM_FILE_NAME |
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| PARM_FILE_NAME {FILENAME}
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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].
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| This optional keyword expects a string. Default value:
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| variants: PARMFILE |