AtomPAW

AtomPAW 3.1.0

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Project:
AtomPAW
Series:
3.1
Version:
3.1.0
Released:
 
Registrant:
Yann Pouillon
Release registered:
Active:
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download icon atompaw-3.1.0.2.tar.gz (md5, sig) Bugfixes and XML improvements. 46
last downloaded 45 weeks ago
Total downloads: 46

Release notes 

Updated version of atompaw code (09/18/2013 -- Marc Torrent and Francois Jollet introduced small 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.

Changelog 

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  * 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.

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