ATOMPAW
Note that additional information especially about installation is available at the github site --
https://github.com/atompaw/atompaw
Download source code and example files:
- atompaw-4.2.0.6.tar.gz (8mb) 09/06/2026 Thanks to users' feedback, with Marc Torrent's help, Natalie Holzwarth corrected a bug associated with the "finite-nucleus" models implemented in the code for scalar reletivistic calculations. This fix is not perfect; it has been tested using "loggrid 2001". Further development could be entertained if there is user interest. Meanwhile, the focus is on "cleaning" and updating the code as well as improving the accuracy of the "splinesolver" implementations.
- atompaw-4.2.0.5.tar.gz (5.7mb) 12/17/2025 Thanks to users' feedback, Marc Torrent correct another bug which appeared for materials with large l and/or large number of basis and projector functions.
- atompaw-4.2.0.4.tar.gz (5.7mb) 10/24/2025 Major bug correction in pseudopotential construction routines. Validity checked with PAW datasets available on the abinit website . Also renamed "graphatom" program "atompaw_aeonly".
- atompaw-4.2.0.3.tar.gz (5.6mb) 06/09/2023 Corrections introduced by Marc Torrent for improving backward compatibility with JTH LDA and GGA datasets. Additions introduced by Josef Zwanziger to calculate Lamb shift. Corrections introduced by Natalie Holzwarth for improving some metaGGA analysis with libxc software database (with version 6.2.0).
- atompaw-4.2.0.2.tar.gz (5.6mb) 10/17/2022 Updated version of pwscfinterface.F90 in consultation with Quantum Espresso developers (thanks to Iurii Timrov) for compatibility with QE-7.1. Marc Torrent added improvements to the compilation system and updated the libxc interface subroutines.
- atompaw-4.2.0.1.tar.gz (5.7mb) 5/26/2022 Minor corrections including compatibility with intel compiler (thanks to Josef Zwanziger) and some adjustments to the all-electron self-consistency.
- atompaw-4.2.0.0.tar.gz (5.7mb) 3/24/2022 In this version, Marc Torrent has constructed a new module input_dataset_mod.F90 which now takes care of all of the input and stores the relevant parameters in a datastructure. Natalie Holzwarth implemented the capability for graphatom to self-consistently solve the Dirac equation. At the moment, this capability is not yet integrated into the atompaw and PAW formalism. Natalie Holzwarth, Marc Torrent, and Michel Côté completed a reasonable version of the code to converge the generalized Kohn-Sham equations for meta-GGA functionals including the kinetic energy density. This came with a “splinesolver” algorithm for the self-consistent radial equations that replaces the inward and outward integrations to find bound state radial wavefunctions. The splinesolver is used by default for meta-GGA functionals, but can be requested for other functionals. Some of the pseudization schemes have been adopted for developing self-consistent PAW datasets appropriate for meta-GGA functionals within the generalized Kohn-Sham approach. Details of this implementation are published – Physical Review B 105 , 125144 (2022)
- atompaw-4.1.1.0.tar.gz (5.5mb) 1/07/2021 Francois Jollet and Marc Torrent implemented the LDA-1/2 formalism described in the publication -- The ABINIT project: Impact, environment and recent developments Additionally, solutions to the full Dirac equations for all-electron wavefunctions and densities are now available and have been used by Nils Brouwer to evaluate spin-orbit and other effects in warm dense matter.
- Mirror site for AtomPAW package on github starting with version 4.1.0.6 thanks to Marc Torrent, who also updated the instructions for installation on Mac OS.
- atompaw-4.1.0.6.tar.gz (5.5mb) 6/27/2019 Francois Jollet and Marc Torrent implemented a test of the atomic pseudobasis functions for positive definite overlap matrix following a suggestion by Dr. Brecht Vestichel of Synopsys, Denmark. The eigenvalues of the overlap matrix in the basis of the projector functions are evaluated and outputted to the (case) file. If any of them are smaller than 10-10, the program stops with the suggestion that the pseudobasis is incomplete. Additionally, core electron and the corresponding pseudo core kinetic energy densities are now calculated and outputted to the (case).xml file for possible use by ABINIT.
- 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.
- Older versions of atompaw and pwpaw