FBIAS A: Difference between revisions

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{{TAGDEF|FBIAS_A|[real (array)]}}
{{TAGDEF|FBIAS_A|[real (array)]}}


Description: The parameter {{TAG|FBIAS_A}} defines the size of step (<math>A_{\mu}</math>) for the Fermi-like step-shaped  bias  potential of the following form:
Description: Defines the step height for the bias potential in <math>eV</math>.
----


<math>
{{TAG|FBIAS_A}} defines the height of the step (<math>A_{\mu}</math>) in the Fermi-like step-shaped bias potential of the following form:
\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>
\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.
The units of <math>A_{\mu}</math> are <math>eV</math>.
The units of <math>A_{\mu}</math> are <math>eV</math>.
The number of items defined via {{TAG|FBIAS_A}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.
The number of items defined via {{TAG|FBIAS_A}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.


== Related tags and articles ==
== Related tags and articles ==
{{TAG|FBIAS_R0}}
{{TAG|FBIAS_R0}},
{{TAG|FBIAS_D}}
{{TAG|FBIAS_D}},
{{FILE|ICONST}}
{{FILE|ICONST}},
{{TAG|Biased molecular dynamics}}
{{TAG|Biased molecular dynamics}}
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[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]

Latest revision as of 14:11, 16 October 2024

FBIAS_A = [real (array)] 

Description: Defines the step height for the bias potential in .


FBIAS_A defines the height of the step () in the Fermi-like step-shaped bias potential of the following form:

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 are . The number of items defined via FBIAS_A must be equal to , otherwise the calculation terminates with an error message.

Related tags and articles

FBIAS_R0, FBIAS_D, ICONST, Biased molecular dynamics