[ Source: elkcode ]
Package: elk-lapw (6.3.2-2)
Links for elk-lapw
Debian Resources:
Download Source Package elkcode:
Maintainers:
External Resources:
- Homepage [elk.sourceforge.net]
Similar packages:
All-Electron Density-Functional Electronic Structure Code
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.
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Download elk-lapw
Architecture | Package Size | Installed Size | Files |
---|---|---|---|
amd64 | 3,986.3 kB | 6,791.0 kB | [list of files] |
arm64 | 3,971.1 kB | 6,163.0 kB | [list of files] |
armel | 3,902.4 kB | 6,507.0 kB | [list of files] |
armhf | 3,829.7 kB | 5,543.0 kB | [list of files] |
i386 | 3,785.8 kB | 6,680.0 kB | [list of files] |
mips64el | 3,931.9 kB | 6,514.0 kB | [list of files] |
mipsel | 3,979.8 kB | 6,605.0 kB | [list of files] |
ppc64el | 4,128.3 kB | 6,791.0 kB | [list of files] |
s390x | 3,800.8 kB | 6,499.0 kB | [list of files] |