A Projector Augmented Wave (PAW) code for electronic structure calculations,

• Part I: atompaw for generating atom-centered functions and Part I manuscript pdf
• PartII: pwpaw for periodic solids in a plane wave basis. Part II manuscript pdf

A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews
Computer Physics Communications 135 329-347, 348-376 (2001)

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. The pwpaw code is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Blöochl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born-Oppenheimer approximation.

Link to articles on Elsevier web site: Part I Part II

Download source code and example files

• atompaw-3.0.1.3.tar.gz (3.7mb) Updated version of atompaw code (10/03/11 -- slightly revised from 6/22/11 with addition to pwscf interface introduced by D. Ceresoli for gipaw calculations. (Thanks also to G. Lopez and T. Thonhauser for help checking the resulting UPF files.) The 3.0+ versions have several features due largely to the magic of Marc Torrent (CEA, France) and Yann Pouillon (ETSF, Spain) including compatability for use with LibXC.
  • The code package now complies with linux installation standards.
  • Using new options in the input file, datasets for use with abinit (replacing the need to run the separate atompaw2abinit code) or pwscf, quantum-espresso can be generated. (For developing the UPF file for use with pwscf, help from Lorenzo Paulatto and Paolo Giannozzi is gratefully acknowledged.)
  • The use of atompaw with LibXC library of exchange-correlation functionals are now possible for generating datasets for abinit .
  • Details are given in the user's guide written by Marc Torrent.
  • Some details concerning choices of the shapes of compensation charge densities have been clarified as explained in a recent publication.
  • Simple gnuplot scripts are available to help analyze some of the outputs of the atompaw program.
• pwpaw_2.4.tgz (0.2 mb) Updated 05/12/2010 version of pwpaw with very minor changes to accomodate changes to input files generated by new atompaw output files; also includes a BSD license file.

Some notes on formalism (PDF format)

• Notes on new atompaw implementation. Also presented is a discussion of the relationship between pwpaw and abinit implementations of the PAW equations.
• Notes on crystal symmetry
• Notes on generalized coordinates
• Notes on GGA implementation
• Notes on scalar-relativistic implementation

• Home Page for N. A. W. Holzwarth
• Department of Physics Home Page
• Wake Forest home page