[ Source: elkcode ]
Package: elk-lapw (9.2.12-1 and others)
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 | Version | Package Size | Installed Size | Files |
---|---|---|---|---|
alpha (unofficial port) | 9.2.12-1+b1 | 3,806.2 kB | 8,713.0 kB | [list of files] |
amd64 | 9.2.12-1+b1 | 3,739.9 kB | 8,661.0 kB | [list of files] |
arm64 | 9.2.12-1+b1 | 3,673.1 kB | 8,000.0 kB | [list of files] |
armel | 9.2.12-1+b1 | 3,607.9 kB | 8,414.0 kB | [list of files] |
armhf | 9.2.12-1+b1 | 3,531.2 kB | 7,078.0 kB | [list of files] |
hppa (unofficial port) | 9.2.12-1+b1 | 3,833.4 kB | 8,545.0 kB | [list of files] |
i386 | 9.2.12-1+b1 | 3,488.5 kB | 8,673.0 kB | [list of files] |
ia64 (unofficial port) | 9.2.12-1+b1 | 4,630.6 kB | 12,940.0 kB | [list of files] |
m68k (unofficial port) | 9.2.12-1+b1 | 3,217.1 kB | 8,130.0 kB | [list of files] |
mips64el | 9.2.12-1+b1 | 3,623.3 kB | 8,509.0 kB | [list of files] |
ppc64 (unofficial port) | 9.2.12-1+b1 | 3,827.3 kB | 8,774.0 kB | [list of files] |
ppc64el | 9.2.12-1+b1 | 3,867.4 kB | 8,705.0 kB | [list of files] |
riscv64 | 9.2.12-1+b1 | 3,932.2 kB | 7,849.0 kB | [list of files] |
s390x | 9.2.12-1+b1 | 3,556.1 kB | 8,532.0 kB | [list of files] |
sh4 (unofficial port) | 9.2.12-1+b1 | 3,865.8 kB | 7,550.0 kB | [list of files] |
sparc64 (unofficial port) | 9.2.12-1+b1 | 3,622.5 kB | 10,195.0 kB | [list of files] |
x32 (unofficial port) | 9.2.12-1+b1 | 3,697.6 kB | 8,506.0 kB | [list of files] |