potfiles:format3
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potfiles:format3 [2018/09/24 17:59] – daniel | potfiles:format3 [2018/09/25 17:37] – daniel | ||
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====== Potential File Format 3 ==== | ====== Potential File Format 3 ==== | ||
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The potential formats 3 and 4 are used for tabulated potentials. Format 3 implicitly assumes equidistant sampling points for the potential function tables and supports all header lines. | The potential formats 3 and 4 are used for tabulated potentials. Format 3 implicitly assumes equidistant sampling points for the potential function tables and supports all header lines. | ||
- | In a potential file in format 3, each data column has its own range and spacing. Sampling points are | + | Potential files using format 3 need to specify one distance block at the beginning and then one potential table for each potential function. |
- | equidistant in the atomic distance r or (when using EAM-type interactions) electron density n. If we | + | |
- | have n data columns, the file starts with n lines of the form | + | |
- | < | + | == Distance block == |
- | specifying the start, end, and the number of function values in each data set. n data columns. | + | The distance |
- | argument x is either the atom distance, or the host electron density. These n lines are then followed | + | |
- | by n blocks with the function | + | |
- | values is computed from the begin, end, and number of function values of the corresponding table and | + | |
- | can be different for the different data columns. | + | |
- | If the ''# | + | Here is an example for a pair potential for two atom types, which requires three potential functions: |
+ | < | ||
+ | ## last header line | ||
+ | #E | ||
+ | |||
+ | 2.5 7 10 | ||
+ | 2.3 6.5 12 | ||
+ | 2.4 7 10 | ||
+ | </ | ||
+ | |||
+ | The first line '' | ||
+ | |||
+ | == Function tables == | ||
+ | |||
+ | Each function table is just a list of function values at the sampling points defined in the distance block. | ||
+ | |||
+ | If the ''# | ||
gradient of the function at the lower and upper boundaries. A value of $10^{30}$ or greater triggers the | gradient of the function at the lower and upper boundaries. A value of $10^{30}$ or greater triggers the | ||
usage of natural splines (curvature 0 at boundaries). You should not make the gradient variable at | usage of natural splines (curvature 0 at boundaries). You should not make the gradient variable at | ||
boundaries where natural splines are specified. This will lead to undesired results. | boundaries where natural splines are specified. This will lead to undesired results. | ||
- | |||
- | For potential functions that are a function of distance (e.g. pair potentials, EAM transfer functions), a smooth cutoff at the final sampling value is assumed and the value is not varied. | ||
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potfiles/format3.txt · Last modified: 2020/09/01 19:40 by daniel