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