Version 5.0 of the Quantum ESPRESSO distribution is available for download from the website http://www.quantum-espresso.org . This release contains the following improvements over previous versions:
* More ways of calculating electron-phonon coefficients. * Full DFT+U scheme (with J and additional parameters) implemented. Should work also for fully-relativistic calculations. * band parallelization for Green function sum in EXX (memory replication). Note the following major changes: * The directory structure has been re-organized to better reflect the division into packages. As a consequence, almost nothing is in the same directory where it used to be * It is no longer needed to download the entire distribution: the base package will download the required packages at compile time * compilation with -DEXX no longer required for hybrid functionals and the following incompatibilities: * Postprocessing codes dos.x, bands.x, projwfc.x, now use namelist &dos, &bands, &projwfc respectively, instead of &inputpp * Options 'cubic'/'hexagonal' to CELL_PARAMETERS removed: it is no longer useful, the code will anyway find the correct sym.ops. * Options 'bohr'/'angstrom'/'alat' to CELL_PARAMETERS implemented * PHonon: input variable 'elph' replaced by 'electron_phonon' For other minor improvements, changes, bug fixes, see file Doc/release-notes Everybody who is using the Quantum ESPRESSO distribution is encouraged to upgrade and to report problems to the mailing list. The Quantum ESPRESSO group -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120514/26101fe0/attachment.htm
