rhennig
commented
8 years ago The variable NC_K describes indeed the cutoff charge density. This variable is described in the two papers on the solvation model:
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways. K. Mathew, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias, and R. G. Hennig. J. Chem. Phys. 140, 084106 (2014), doi:10.1063/1.4865107.
Implicit self-consistent description of electrolyte in plane-wave density-functional theory. K. Mathew and R. G. Hennig, Please let us know if you have any further questions. arXiv:1601.03346 (2016).
Look for the equation for the shape function where the cutoff charge density parameter is used normalized the charge density inside the error function.
We find that it is numerical more stable to change SIGMA_K when modifying the solvation model and to leave the variable NC_K at its default value.
I hope this helps.
Best regards, Richard Hennig
Richard G. Hennig Associate Professor Materials Science and Engineering, University of Florida Adjunct Professor Materials Science and Engineering, Cornell University Email: rhennig@ufl.edu Web: http://hennig.mse.ufl.edu
On Oct 28, 2016, at 5:53 AM, Fly330 notifications@github.com wrote:
As shown in Fig.1, I find a variable NC_K, the critical of charge density in VASPsol OUTCAR file. https://cloud.githubusercontent.com/assets/21698419/19802178/0b52e656-9d35-11e6-95c5-219329596fd4.jpg Fig.1 It isn't reported in USAGE.md file. Whether does the NC_K variable represent cutoff charge density of the total solid-liquid system or cutoff charge density of empty space not occupied by the metal slab only? Could you introduce the NC_K variable in detail? And how to use NC_K correctly? Many thanks! Yuan
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Fly330
As shown in Fig.1, I find a variable NC_K, the critical of charge density in VASPsol OUTCAR file.
Fig.1
It isn't reported in USAGE.md file. Whether does the NC_K variable represent cutoff charge density of the total solid-liquid system or cutoff charge density of empty space not occupied by the metal slab only? Could you introduce the NC_K variable in detail? And how to use NC_K correctly?
Many thanks!
Yuan