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doi:10.1016/S0010-4655(00)00244-7 
Copyright © 2001 Elsevier Science B.V. All rights reserved.
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions
Received 21 July 2000;
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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 corresponding matrix elements in a form which can be read be the pwpaw PAW code. Additional data files are also produced which can be used to help evaluate the accuracy and efficiency of the generated functions.
Author Keywords: Electronic structure calculations; Density functional calculation; Local density approximation; Projector Augmented Wave method; PAW; Calculational methods
PACS classification codes: 71.15.Ap; 71.15.Hx; 71.15.Mb; 71.15.Nc; 71.15.Pd; 2.70.c; 7.05.Tp
