ATOMS |
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| ATOMS {KIND1} {KIND2}
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| Defines the atomic kind involved in the BMHFT nonbond potential
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| This required keyword expects precisely 2 words |
MAP_ATOMS |
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| ATOMS {KIND1} {KIND2}
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| Defines the kinds for which internally is defined the BMHFT nonbond potential at the moment only Na and Cl.
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| This required keyword expects precisely 2 words |
RCUT |
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| RCUT {real}
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| Defines the cutoff parameter of the BMHFT potential
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| This optional keyword expects a real. Default unit: [angstrom], default value: 4.1275822270019997E+00
angstrom |
A |
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| A {real}
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| Defines the A parameter of the Fumi-Tosi Potential
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| This required keyword expects a real. Default unit: [hartree]. |
B |
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| B {real}
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| Defines the B parameter of the Fumi-Tosi Potential
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| This required keyword expects a real. Default unit: [angstrom^-1]. |
C |
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| C {real}
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| Defines the C parameter of the Fumi-Tosi Potential
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| This required keyword expects a real. Default unit: [angstrom^6]. |
D |
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| D {real}
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| Defines the D parameter of the Fumi-Tosi Potential
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| This required keyword expects a real. Default unit: [angstrom^8]. |
RMIN |
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| RMIN {real}
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| Defines the lower bound of the potential. If not set the range is the full range generate by the spline
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| This required keyword expects a real. Default unit: [angstrom]. |
RMAX |
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| RMAX {real}
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| Defines the upper bound of the potential. If not set the range is the full range generate by the spline
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| This required keyword expects a real. Default unit: [angstrom]. |