potfiles:main
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Each potential file consists of a header and a body, just like the configurations. While the header format is the same for all supported potentials the body format is fundamentally different for tabulated, analytic and KIM potentials. | Each potential file consists of a header and a body, just like the configurations. While the header format is the same for all supported potentials the body format is fundamentally different for tabulated, analytic and KIM potentials. | ||
- | For potentials implemented in //potfit// the number of potentials and parameters required for each interaction is given on the bottom of each interaction page. For KIM potentials please see the [[potfiles:format4|KIM format]] page for details. | + | For potentials implemented in //potfit// the number of potentials and parameters required for each interaction is given on the bottom of each interaction page. For KIM potentials please see the [[potfiles:format5|KIM format]] page for details. |
==== Potential File Header | ==== Potential File Header | ||
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== #C == | == #C == | ||
- | The line ''# | + | The optional |
- | read for potentials, it is only given in the output | + | order of chemical elements |
- | addition there will also be a comment on how the potentials are ordered, for the ternary system AlPdMn | + | |
- | a header for an EAM-potential could look like the following: | + | |
<code potfit> | <code potfit> | ||
- | #F 0 12 | ||
#C Al Pd Mn | #C Al Pd Mn | ||
## Al-Al Al-Pd Al-Mn Pd-Pd Pd-Mn Mn-Mn Al Pd Mn Al Pd Mn | ## Al-Al Al-Pd Al-Mn Pd-Pd Pd-Mn Mn-Mn Al Pd Mn Al Pd Mn | ||
- | #I 0 0 0 0 0 0 0 0 0 0 0 0 | ||
- | #E | ||
</ | </ | ||
== #I == | == #I == | ||
- | The line ''# | + | The optional |
- | matching run. Each digit corresponds to one function | + | matching run. Each argument |
- | value of '' | + | and only the additional potentials are to be allowed to change. If this line is omitted all potential functions will be optimized. |
- | keeps it fixed. This is useful for example if a third component is to be added to a binary system | + | |
- | and only the additional potentials are to be allowed to change. | + | |
== #G == | == #G == | ||
- | The line ''# | + | The optional |
- | or as an additional degree of freedom. Each digit corresponds to one function | + | or as an additional degree of freedom. Each argument |
- | n digits | + | n arguments |
'' | '' | ||
This does not apply to analytic potentials. | This does not apply to analytic potentials. | ||
Line 79: | Line 72: | ||
== #E == | == #E == | ||
- | The very last header | + | The last line of the header |
- | a character | + | |
---- | ---- |
potfiles/main.1537619390.txt.gz · Last modified: 2018/09/22 14:29 by daniel