Quantum Espresso 5.0


Directory list:

VersionDescription
build01 Quantum Espresso 5.0 reference build
build02 Quantum Espresso 5.0 AVX optimized

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 2012–07–11.

These are the full release notes for QE 5.0.

News in 5.0:

  • 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).

Some of the bug fixes:

  • VERY NASTY bug: exchange-correlation keyword ‘PW91’ was incorrectly interpreted (PZ LDA instead of PW) in all 4.3.x versions
  • In some cases spin-polarized HSE was yielding NaN’s.
  • disk_io=’low’ or ‘none’ wasn’t working if a wavefunction file from a previous run was found