Download source code and example files:
- atompaw-184.108.40.206.tar.gz (5.4mb) 8/22/2014: Slight update of new version atompaw code. Corrections from 220.127.116.11 version include updated versions of xml output as specified on "standard" webpage. Note that ABINIT now reads xml formatted atomic data files as well as the abinit "proprietary" formatted atomic data files. Quantum Espresso is continuing to use its "UPF" formatted atomic data files. With the use of keywords, the atompaw code can output the atomic data in any or all of these formats. Marc Torrent introduced some computer compatibility updates to the atompaw in version 18.104.22.168. In addition, core-core and core-valence Fock exchange terms are provided in anticipation of their use in "exact" exchange and hybrid calculations (with thanks to Jens Jørgen Mortensen). ( Note: full testing of exchange terms is not yet complete.i)
- atompaw-22.214.171.124.tar.gz (3.8mb) Updated version of atompaw code (01/03/2014 and 09/18/2013 -- Marc Torrent and Francois Jollet introduced improvements to the XML and abinit dataset generation routines; 07/09/2013 -- Marc Torrent introduced small corrections; 06/22/2013 -- Marc Torrent and Francois Jollet added a new option for outputting a file in XML format according to the specifications set up by the GPAW group . The output file format is controled by a menu at the end of the dataset: 2 for standard abinit output, 3 for quantum-espresso (UPF) output, 4 for XML output.) (Older changes: 09/20/2012 -- Yann Pouillon updated the autotools for constructing the tar file; 07/16/2012 -- Geoffrey Pourois corrected GIPAW portion of pwscfinterface.f90; 06/26/12 -- NAWH corrected bug in pwscfinterface.f90 on top of previous revisions on 06/13/12 and 04/14/12 by Marc Torrent), and previous changes 10/03/11 by Marc Torrent and Yann Pouillon updating interface for use with LibXc. This version is still compatible with pwscf including recent addition by D. Ceresoli for gipaw calculations. 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.
- Older versions of atompaw and pwpaw