interactions:meam
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| meam [2014/10/07 15:39] – Try using them, but pay attention pbro | interactions:meam [2018/01/22 17:47] – daniel | ||
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| ~~NOTOC~~ | ~~NOTOC~~ | ||
| ====== MEAM Potentials ====== | ====== MEAM Potentials ====== | ||
| - | ---- | ||
| - | |||
| - | <WRAP round important> | ||
| - | // | ||
| - | MEAM potentials are currently untested and should be used with great care. | ||
| - | </ | ||
| - | |||
| ---- | ---- | ||
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| potential $\Phi_{ij}\left(r\right)$ and the 3-body radial function $f_{ij}\left(r\right)$ | potential $\Phi_{ij}\left(r\right)$ and the 3-body radial function $f_{ij}\left(r\right)$ | ||
| both depend on the types $i$ and $j$ of both atoms involved. All potential functions are | both depend on the types $i$ and $j$ of both atoms involved. All potential functions are | ||
| - | given in a single file, whose format is described [[Potential files|here]]. | + | given in a single file, whose format is described [[: |
| The Modified Embedded Atom Method (MEAM) was adapted for use in //potfit// by Jeremy Nicklas. | The Modified Embedded Atom Method (MEAM) was adapted for use in //potfit// by Jeremy Nicklas. | ||
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| $f_{00}, \ldots, f_{0N}, f_{11}, \ldots, f_{1N}, \ldots, f_{NN}$\\ | $f_{00}, \ldots, f_{0N}, f_{11}, \ldots, f_{1N}, \ldots, f_{NN}$\\ | ||
| $g_0, \ldots, g_N$ | $g_0, \ldots, g_N$ | ||
| + | |||
| + | ===== Special remarks | ||
| + | |||
| + | Tabulated MEAM potentials require the embedding function $F_i$ to be defined at a density of $1.0$. | ||
| + | This is necessary to fix the gauge degrees of freedom. | ||
interactions/meam.txt · Last modified: 2018/09/27 08:00 by 170.79.176.67