potfit wiki

download - [Previous versions]

daniel@undisclosed.example.com (daniel) — Sun, 21 Apr 2024 18:21:00 +0000

Downloading potfit ---------- potfit is released under the GNU General Public Licence Version 2. By downloading the source code you agree to the conditions of that license. Latest version The latest version of potfit can be downloaded here: potfit-20211112.tar.gz Development versions

analytic_functions - Add notes about non_es functions.

daniel@undisclosed.example.com (daniel) — Fri, 12 Nov 2021 14:56:06 +0000

Analytic potential functions ---------- The following analytic functions are currently implemented in potfit. For details see the functions.h and functions.c files. If you want to add other analytic potentials see this guide. Each function is given in the following form:$c$$$V(r)=c$$$\varepsilon, \sigma$$$V(r)=4\varepsilon\left[\left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6}\right]$$$D_e, a, r_e$$$V(r)=D_e \left( \left[ 1-\exp\left(-a(r-r_e)\right) \right]^2 - 1 \right)…

eam_elstat

daniel@undisclosed.example.com (daniel) — Mon, 25 Oct 2021 16:32:34 +0000

EAM + electrostatic potential ---------- Info: This page is incomplete and may contain invalid/wrong information! The EAM + electrostatic potential is a combination of the regular EAM model with an additional coulomb term. $$ E_{tot}=E_{EAM} + \frac{1}{2} \sum_{i\neq j} E(r_{ij}) \quad \text{with} \quad E(r_{ij}) \sim \frac{q_{i}q_{j}}{r_{ij}} $$ Number of potential functions $N$$N(N+5)/2$$\Phi_{ij}$$\rho_j$$F_i$$N$$N(N+1)/2$$N$$N$$N(N+5)/2$$\Phi_{00}, \ldots, \Phi_{0N}, \Phi_{11}, \ldots…

contact

daniel@undisclosed.example.com (daniel) — Mon, 06 Sep 2021 16:06:09 +0000

Contact ---------- The page provides an issue tracker which may also be used to submit general questions, help requests or bug reports. How to request help When asking for help please provide as much information as possible. This includes: *

publications - [Publications on research done with potfit] 2018 reordered

pbro@undisclosed.example.com (pbro) — Wed, 01 Sep 2021 22:15:44 +0000

Publications ---------- References introducing potfit Please cite these references when referring to potfit in your publications. potfit in general P. Brommer, A. Kiselev, D. Schopf, P. Beck, J. Roth, and H.-R. Trebin Classical interaction potentials for diverse materials from ab initio data: a review of

format0

daniel@undisclosed.example.com (daniel) — Mon, 29 Mar 2021 19:08:19 +0000

Potential File Format 0 ---------- Format specification The potential format 0 is used for analytical potentials exclusively. All header tokens are supported except for the #G line. Each analytic potential function has to be specified as follows:$\Psi$$$V_{SC}(r)=\Psi\left(\frac{r-r_c}{h}\right)V(r)\qquad\text{where}\qquad\Psi(x)=\frac{x^4}{1+x^4}$$