elk-lapw binary package in Ubuntu Bionic s390x

 Elk is an all-electron full-potential linearised augmented-plane wave
 (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very
 reliable high-precision results and works for every chemical element. Features
 include:
 .
  * FP-LAPW basis with local-orbitals
  * APW radial derivative matching to arbitrary orders at muffin-tin surface
    (super-LAPW, etc.)
  * Arbitrary number of local-orbitals allowed (all core states can be made
    valence for example)
  * Total energies resolved into components
  * Forces - including incomplete basis set (IBS) and core corrections work
    with spin-orbit coupling, non-collinear magnetism and LDA+U
  * LSDA, GGA and (potential-only) meta-GGA functionals available
  * LDA+U: fully localised limit (FLL), around mean field (AFM) and
    interpolation between the two; works with SOC, NCM and spin-spirals
  * Isolated molecules or periodic systems
  * Core states treated with the radial Dirac equation
  * Spin-orbit coupling (SOC) included in second-variational scheme
  * Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
  * Fixed spin-moment calculations (with SOC and NCM)
  * Time-dependent density functional theory (TDDFT) for linear optical
    response calculations
  * First-order optical response
  * Non-linear optical (NLO) second harmonic generation
 .
 Elk is parallelized via hybrid OpenMP/OpenMPI.

Publishing history

Date Status Target Pocket Component Section Priority Phased updates Version
  2017-10-24 21:55:24 UTC Published Ubuntu Bionic s390x release universe science Optional 4.0.15-2build1
  • Published
  • Copied from ubuntu artful-proposed s390x in Primary Archive for Ubuntu

Source package