FBIAS R0: Difference between revisions
(Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Ferm...") |
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\tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \; | \tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \; | ||
</math> | </math> | ||
where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE|ICONST}}-file by setting the <code>status</code> to 4. | where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE|ICONST}}-file by setting the <code>status</code> to 4. | ||
Revision as of 14:35, 14 April 2023
FBIAS_R0 = [real (array)]
Description: The parameter FBIAS_R0 defines the half-step position () for the Fermi-like step-shaped bias potential of the following form:
![{\displaystyle {\tilde {V}}(\xi _{1},\dots ,\xi _{M_{4}})=\sum _{\mu =1}^{M_{4}}{\frac {A_{\mu }}{1+{\text{exp}}\left[-D_{\mu }({\frac {\xi (q)}{\xi _{0\mu }}}-1)\right]}}\;}](https://www.vasp.at/wiki/restbase/vasp.at/v1/media/math/render/svg/c1b390dd7a8a941a831b4d11871d01f499f88380)
where the sum runs over all () coordinates the potential acts upon, which are defined in the ICONST-file by setting the status to 4.
The units of correspond to units of the coordinate the potential acts upon (e.g., for coordinates with flag R, for coordinates with flag A, dimensionless for coordinates with flag W, etc...).
The number of items defined via FBIAS_R0 must be equal to , otherwise the calculation terminates with an error message.
