eos

How To Install Eos In Debian, Ubuntu, Kali And Raspbian?

How To Install Eos In Debian, Ubuntu, Kali And Raspbian?

eos

All-Electron Density-Functional Electronic Structure Code

Maintainer: Debichem Team



Section: science

Install eos

  • Debian apt-get install elk-lapw Click to copy
  • Ubuntu apt-get install elk-lapw Click to copy
  • Kali Linux apt-get install elk-lapw Click to copy
  • Raspbian apt-get install elk-lapw Click to copy

elk-lapw

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.

To install the latest version of eos in your favorite operating system just copy the eos installation command from above and paste it into terminal. It will download and install the latest version of eos 2022 package in your OS.