potfiles:main
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====== Potential files ====== | ====== Potential files ====== | ||
---- | ---- | ||
- | The interactions | + | The interactions supported by //potfit// are defined in terms of tabulated functions, given by analytic parameters |
- | given by analytic parameters. Typical functions are central pair potentials, which depend on the distance | + | |
- | of two atoms and the two atom types involved. | + | |
- | which are equidistant in the distance, which is the fundamental difference | + | |
- | [[http://imd.itap.physik.uni-stuttgart.de/|IMD]], where those functions are tabulated with steps equidistant | + | |
- | in the square | + | |
- | different for tabulated and analytic | + | |
- | The number of potentials required for a specific | + | 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 | ||
==== Potential File Header | ==== Potential File Header | ||
- | The header is comparable | + | The header |
- | which format the current | + | |
- | The number of data columns depends on the potential | + | |
<code potfit> | <code potfit> | ||
- | ## this is just a comment line | + | #F < |
- | #F 3 n | + | #T <interaction name> |
- | #T <TYPE> | + | #C <element 0> <element 1> ... |
- | #C Mg Zn | + | #I 0 1 ... n entries |
- | #I 0 1 .... n entries | + | #G 2 3 ... n entries |
- | #G 2 3 .... n entries | + | #E |
- | ## this is another comment line | + | |
- | #E this is the very last header line | + | |
</ | </ | ||
- | Header lines start with the hash character | + | Header lines have to start with the number sign ''#'' |
- | specifier 0, 3 or 4 (to distinguish from IMD potential files, format types 1 or 2) and the number n of | + | |
- | data columns of the functions are read from the rest of the line. The very last header line must have | + | |
- | a character '' | + | |
- | '' | + | |
- | two ''#'' | + | |
- | The line starting with ''# | + | The second character can be any of the following specifiers. Lines with unknown specifiers will be treated like comments, but it is recommended that such lines start with two '' |
- | if you are dealing | + | |
- | The line ''# | + | Not all specifiers all mandatory, some of them are optional. |
- | matching run. Each digit corresponds to one function table, so there should be n digits in total. A | + | |
- | value of '' | + | |
- | 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 | + | |
- | The line '' | + | == #F == |
- | or as an additional degree of freedom. Each digit corresponds to one function table, so there should be | + | |
- | n digits in total. The information is bit-coded, '' | + | |
- | '' | + | |
- | This does not apply to analytic potentials. | + | |
- | The line ''# | + | The mandatory format specifier |
- | read for potentials, it is only given in the output to facilitate | + | It requires two arguments, the format itself and the number of potential functions present in the file. |
- | addition there will also be a comment on how the potentials are ordered, for the ternary system AlPdMn | + | Valid formats are: |
- | a header for an EAM-potential could look like the following: | + | * [[potfiles: |
+ | * [[potfiles: | ||
+ | * [[potfiles: | ||
+ | * [[potfiles: | ||
+ | |||
+ | The value for the number of potential functions needs to be the correct value for the selected potential type. | ||
+ | If the number of atom types in the parameter file is 2 and the potential is '' | ||
+ | |||
+ | == #T == | ||
+ | |||
+ | The optional interaction type specifier ''# | ||
+ | |||
+ | Even though this line is optional, a mismatch | ||
+ | |||
+ | == #C == | ||
+ | |||
+ | The optional line ''# | ||
+ | order of chemical elements in the configuration file. In output files // | ||
<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 == | ||
+ | |||
+ | The optional line ''# | ||
+ | matching run. Each argument corresponds to one function, so there need to be as much digits as there are potential functions. A value of '' | ||
+ | and only the additional potentials are to be allowed to change. If this line is omitted all potential functions will be optimized. | ||
+ | |||
+ | == #G == | ||
+ | |||
+ | The optional line ''# | ||
+ | or as an additional degree of freedom. Each argument corresponds to one potential function, so there should be | ||
+ | n arguments in total. The information is bit-coded, '' | ||
+ | '' | ||
+ | This does not apply to analytic potentials. | ||
+ | |||
+ | == #E == | ||
+ | |||
+ | The last line of the header must have the ''# | ||
+ | |||
+ | ---- | ||
The order of the different potential functions for a specific potential can be found on the | The order of the different potential functions for a specific potential can be found on the | ||
corresponding potential page. | corresponding potential page. | ||
+ | |||
+ | |||
potfiles/main.1537616597.txt.gz · Last modified: 2018/09/22 13:43 by daniel