Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 135, Issue 3, Pages 329-347Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(00)00244-7
Keywords
electronic structure calculations; density functional calculation; local density approximation; Projector Augmented Wave method; PAW; calculational methods
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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. (C) 2001 Elsevier Science B.V. All rights reserved.
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