Quantum Espresso 5.0.1


Directory list:

VersionDescription
build01 Quantum Espresso 5.0.1 reference build

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 5.0.1 was downloaded from QE home page in Nov 2012.

See full release notes in /software/apps/espresso/5.0.1/build01/Doc/release-notes

New in 5.0.1 version:

  • vdW-DF functional and DFT-D extended to CP (experimental)
  • PWscf: Noncollinear/spin-orbit Berry Phases (experimental)
  • New functionals: SOGGA, M06L (courtesy of Yves Ferro), PBEQ2D (courtesy of Letizia Chiodo)

Incompatible changes in 5.0.1 version:

  • Variable “amconv” removed from constants.f90, use “amu_ry” instead
  • ld1.x no longer generates pseudopotentials into UPF v.1

Fixed in 5.0.1 version:

  • Funny frequencies from matdyn.x if masses were read from file
  • Stress calculation in parallel execution was wrong in the Gamma-only case when ScaLAPACK was present (v.5.0 only)
  • Misc compilation problems with old compilers