elk-lapw - 8.4.30-1 main

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.