Quantum Espresso 6.0 and EPW 4.1

General discussion around the EPW software

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Quantum Espresso 6.0 and EPW 4.1

Post by sponce »

Dear all,

The new version of Quantum Espresso 6.0 and EPW 4.1 have been released today.

You can find download and install instruction at http://epw.org.uk/Main/DownloadAndInstall.

New in QE 6.0 version:

* Socket interface with i-PI universal force engine (ipi-code.org)
* New I/O: XML data file according to the XML Schema, initial implementation of HDF5 binary files (experimental, activate with -D__XSD and -D__HDF5)
* Non-collinear magnetism implemented in epsilon.x, code restructuring (Tae-Yun Kim, Andrea Ferretti, Cheol-Hwan Park)
* Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid functionals (experimental, activate with -D__EXX_ACE) (Ivan Carnimeo)
* Improved real-space treatment of Q and beta functions with Fourier filtering (Stefano de Gironcoli)
* Support for new, improved Goedecker-Hutter-Teter pseudopotentials generated by Santana Saha (Sebastiano Caravati)
* EPW: Automatic documentation using Ford
* EPW: Restart after epmatwp1 is written with arbitrary number of cores
* EPW: Electron and Phonon bandstructure can now be computed using band_plot with etf_mem true or false.
* EPW: The test-farm now checks 5 representative examples and the associated accuracy
* Netlib LAPACK updated, easy to update going forward
* Added support to modern ELPA (2016.05 and 2015.11)
* Added emacs modes for editing QE input, in GUI/QE-modes (Tone Kokalj)

An extended list of changes specific to EPW is given at the bottom of http://epw.org.uk/Main/About.
Please note that some input variables have been removed (see the full list there).

I hope that you will like this new version that should solve some of the bugs that you guys reported (thank you for that) and
there should be quite substantial speed optimization as well.


Dr. Samuel Poncé
Institute of Materials
École Polytechnique Fédérale de Lausanne (EPFL)
Web: https://www.samuelponce.com

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