output:lammps
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output:lammps [2019/01/27 10:23] – daniel | output:lammps [2019/08/11 12:04] (current) – daniel | ||
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- | If '' | + | //potfit// supports writing the following potentials in LAMMPS |
+ | * PAIR | ||
+ | * EAM | ||
+ | * ADP | ||
+ | * Stillinger-Weber | ||
+ | * Tersoff | ||
- | Currently this option only supports EAM and ADP potentials. | + | If '' |
The name of the LAMMPS potential file is | The name of the LAMMPS potential file is | ||
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e.g. '' | e.g. '' | ||
- | To use this potential | + | You also need to provide '' |
+ | points used per potential when writing the tabulated | ||
+ | |||
+ | ---- | ||
+ | |||
+ | Depending on the particular LAMMPS format, the usage of the potential might differ slightly. For details please consult the [[https:// | ||
+ | |||
+ | Here are some examples for the different formats: | ||
+ | |||
+ | **PAIR** | ||
+ | |||
+ | PAIR potentials are written for the [[https:// | ||
+ | |||
+ | pair_style table linear N | ||
+ | pair_coeff 1 1 Li.lammps.pair lj_Li 7.0 | ||
+ | |||
+ | //potfit// will automatically assign potential names based on the available data for each potential function. These can be found on top of the potential table in the LAMMPS potential | ||
+ | |||
+ | **EAM** | ||
+ | |||
+ | EAM potentials are written for the eam/alloy pair_style ([[https:// | ||
pair_style eam/alloy | pair_style eam/alloy |
output/lammps.1548580993.txt.gz · Last modified: 2019/01/27 10:23 by daniel