Critic: a new program for the topological analysis of solid-state electron densities

Published: 1 January 2009| Version 1 | DOI: 10.17632/2sfvbvjtg7.1
Contributors:
A. Otero-de-la-Roza,
M.A. Blanco,
A. Martín Pendás,
Víctor Luaña

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper we introduce critic, a new program for the topological analysis of the electron densities of crystalline solids. Two different versions of the code are provided, one adapted to the LAPW (Linear Augmented Plane Wave) density calculated by the WIEN2k package and the other to the ab initio Perturbed Ion (aiPI) density calculated with the pi7 code. Using the converged ground state densities, critic can locate their critical points, determine atomic basins and integrate properties wi... Title of program: CRITIC Catalogue Id: AECB_v1_0 Nature of problem Topological analysis of the electron density in periodic solids. Versions of this program held in the CPC repository in Mendeley Data AECB_v1_0; CRITIC; 10.1016/j.cpc.2008.07.018 AECB_v2_0; CRITIC2; 10.1016/j.cpc.2013.10.026

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