Elk 2.2.10

Directory list:

build01 OpenMP build of 2.2.10 with Intel Fortran 14.02.

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.

This is Elk version 2.2.10 downloaded from [SourceForge]

Version 2 is new major release of Elk. Please check the release notes on the Elk web site carefully. Some defaults settings and parameters names have changed, and it is not backwards compatible (existing calculations have been restarted from scratch).

Changes in 2.2.10:

  • Bugfix: expectation values of L,S, and J
  • Improved MAE calculations
  • Possibility to scale spin-orbit interaction term in the Hamiltonian.
  • New variables in the VARIABLES.OUT file.

Changes in 2.2.9:

  • Bugfix to fixed spin moment calculations.
  • VARIABLES.OUT file for interfacing with Elk.

Version 2.2.1–2.2.8:

  • Full geometry optimizations.
  • Performance optimizations.

Some of the improvements in v. 2:

  • Phonons by DFPT.
  • Improvements to BSE and TDDFT
  • Speed optimization and more MPI parallelism.
  • LibXC version 2