interactions:eam_elstat
Differences
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interactions:eam_elstat [2018/01/06 11:28] – created daniel | interactions:eam_elstat [2021/10/25 18:32] (current) – daniel | ||
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E(r_{ij}) \sim \frac{q_{i}q_{j}}{r_{ij}} | E(r_{ij}) \sim \frac{q_{i}q_{j}}{r_{ij}} | ||
$$ | $$ | ||
+ | ===== Number of potential functions | ||
- | ===== Number of potential functions ===== | + | To describe a system with $N$ atom types you need $N(N+5)/2$ potentials. |
- | To describe a system of $N$ atom types you need $N(N+2)$ potentials. | + | ^ # atom types ^ $\Phi_{ij}$ ^ $\rho_j$ ^ $F_i$ ^ Total # potentials ^ |
- | + | ^ $N$ ^ $N(N+1)/2$ ^ $N$ ^ $N$ ^ $N(N+5)/2$ ^ | |
- | ^ # atom types ^ $\phi_{ij}$ ^ $f_{ij}$ ^ $g_i$ ^ Total # potentials ^ | + | |
- | ^ $N$ ^ $N(N+1)/2$ ^ $N(N+1)/2$ ^ $N$ ^ $N(N+2)$ ^ | + | |
| 1 | 1 | 1 | 1 | 3 | | | 1 | 1 | 1 | 1 | 3 | | ||
- | | 2 | 3 | 3 | 2 | 8 | | + | | 2 | 3 | 2 | 2 | 7 | |
- | | 3 | 6 | 6 | 3 | 15 | | + | | 3 | 6 | 3 | 3 | 12 | |
- | | 4 | 10 | 10 | 4 | 24 | | + | | 4 | 10 | 4 | 4 | 18 | |
===== Order of potential functions | ===== Order of potential functions | ||
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The potential table is assumed to be symmetric, i.e. the potential for the atom types 1-0 is the same as the potential 0-1. | The potential table is assumed to be symmetric, i.e. the potential for the atom types 1-0 is the same as the potential 0-1. | ||
- | The order of the potentials in the potential file for $N$ atom types is: | + | The order of the EAM potentials in the potential file for //N// atom types is: |
- | $\phi_{00}, \ldots, \phi_{0N}, \phi_{11}, \ldots, \phi_{1N}, \ldots, \phi_{NN}$\\ | + | $\Phi_{00}, \ldots, \Phi_{0N}, \Phi_{11}, \ldots, \Phi_{1N}, \ldots, \Phi_{NN},$\\ |
- | $f_{00}, | + | $\rho_0, \ldots, \rho_N,$\\ |
- | $g_0, \ldots, | + | $F_0, \ldots, |
interactions/eam_elstat.1515234523.txt.gz · Last modified: 2018/01/06 11:28 by daniel