[Pw_users] Quantum ESPRESSO release 5.0
Layla Martin-Samos
lmartinsamos at gmail.com
Mon May 14 11:06:37 CEST 2012
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
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