FBIAS_D

From VASP Wiki
Revision as of 14:42, 14 April 2023 by Tbucko (talk | contribs) (Created page with "{{DISPLAYTITLE:FBIAS_D}} {{TAGDEF|FBIAS_D|[real (array)]}} Description: The flag {{TAG|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the c...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)

FBIAS_D = [real (array)] 

Description: The flag FBIAS_D defines the parameter [math]\displaystyle{ D_{\mu} }[/math], which controls the slope of the central part of 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 parameters [math]\displaystyle{ D_{\mu} }[/math] are dimensionless. The number of items defined via FBIAS_D must equal to [math]\displaystyle{ M_4 }[/math], otherwise the calculation terminates with an error message.


Related tags and articles

FBIAS_R0 FBIAS_A ICONST Biased molecular dynamics