A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions

Published: 15-04-2001| Version 1 | DOI: 10.17632/5s5ygckyb7.1
Natalie Holzwarth,
A.R. Tackett,
G.E. Matthews


Abstract The computer program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave (PAW) method. The program is applicable to materials throughout the periodic table. For each element, the user inputs the atomic number, the electronic configuration, a choice of basis functions, and an augmentation radius. The program produces an output file containing the projector and basis functions and the correspondi... Title of program: genproj Catalogue Id: ADNQ_v1_0 Nature of problem The projector augmented wave (PAW) method, developed by Blochl, is a very powerful tool for performing electronic structure calculations within density functional theory, combining some of the best features of pseudopotential and all-electron approaches. Developing a procedure for constructing the projector and basis functions for a PAW calculation is similar to the challenge of constructing of pseudopotentials for a pseudopotential calculation. The construction scheme used in the present scheme ... Versions of this program held in the CPC repository in Mendeley Data ADNQ_v1_0; genproj; 10.1016/S0010-4655(00)00244-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)