FBIAS A: Difference between revisions
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Revision as of 14:38, 14 April 2023
FBIAS_A = [real (array)]
Description: The parameter FBIAS_A defines the size of step ([math]\displaystyle{ A_{\mu} }[/math]) for the Fermi-like step-shaped bias potential of the following form:
[math]\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 ]} \; }[/math]
where the sum runs over all ([math]\displaystyle{ M_4 }[/math]) coordinates the potential acts upon, which are defined in the ICONST-file by setting the status to 4.
The units of [math]\displaystyle{ A_{\mu} }[/math] are [math]\displaystyle{ eV }[/math].
The number of items defined via FBIAS_A must be equal to [math]\displaystyle{ M_4 }[/math], otherwise the calculation terminates with an error message.