GAL19
Section can be repeated.
References: Clabaut2020
Implementation of the GAL19 forcefield, see associated paper [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- A: real = 6.27509469E+003
Usage: A {real}
Defines the A parameter of GAL19 potential [Edit on GitHub]
- A1: real = 6.27509469E+003
Usage: a1 {real}
Defines the a1 parameter of GAL19 potential [Edit on GitHub]
- A2: real = 6.27509469E+003
Usage: a2 {real}
Defines the a2 parameter of GAL19 potential [Edit on GitHub]
- A3: real = 6.27509469E+003
Usage: a3 {real}
Defines the a3 parameter of GAL19 potential [Edit on GitHub]
- A4: real = 6.27509469E+003
Usage: a4 {real}
Defines the a4 parameter of GAL19 potential [Edit on GitHub]
- ATOMS: string[2]
Usage: ATOMS {KIND1} {KIND2}
Defines the atomic kind involved in the nonbond potential [Edit on GitHub]
- B: real = 1.88972613E+001
Usage: B {real}
Defines the B parameter of GAL19 potential [Edit on GitHub]
- BXY: real = 1.31714728E+001
Usage: bxy {real}
Defines the b perpendicular parameter of GAL19 potential [Edit on GitHub]
- BZ: real = 3.23860765E+001
Usage: bz {real}
Defines the b parallel parameter of GAL19 potential [Edit on GitHub]
- C: real = 1.37792973E+002
Usage: C {real}
Defines the C parameter of GAL19 potential [Edit on GitHub]
- EPSILON: real = 6.00000000E-001
Usage: epsilon {real}
Defines the epsilon_a parameter of GAL19 potential [Edit on GitHub]
- FIT_EXPRESS: logical = F
Lone keyword:
T
Usage: Fit_express TRUE
Demands the particular output needed to a least square fit [Edit on GitHub]
- METALS: string[2]
Usage: METALS {KIND1} {KIND2} ..
Defines the two atomic kinds to be considered as part of the metallic phase in the system [Edit on GitHub]
- R: real[2]
Usage: r {real} {real}
Defines the R_0 parameters of GAL19 potential for the two METALS.This is the only parameter that is shared between the two section of the forcefield in the case of two metals (alloy).If one metal only is present, a second number should be given but won’t be read [Edit on GitHub]
- RCUT: real = 3.20000000E+000
Usage: RCUT {real}
Defines the cutoff parameter of GAL19 potential [Edit on GitHub]