Quantum Espresso 5.1

Directory list:

build01 Initial installation with Intel compilers

Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

The source code for version was downloaded from QE home page on 2014–06–12.

These are the full release notes for QE 5.1.

Some news in 5.1:

  • Experimental support for hybrid functionals within USPP and PAW formalism.
  • New functionals, Tkatchenko-Sheffler vdW, PW86, B86B, vdW-DF3, vdW-DF4…
  • Calculation of phonon dispersions with finite displacement supercell method.

Some of the bug fixes:

  • Spin-polarized HSE for PAW
  • Forces with finite electric fields
  • Many fixes to the PHonon code