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elk-lapw

All-Electron Density-Functional Electronic Structure Code

Description

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
 * LSDA and GGA functionals available
 * Isolated molecules or periodic systems
 * Core states treated with the radial Dirac equation

Elk is parallelized via OpenMP.

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Homepage

http://elk.sourceforge.net


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1774 other people were interested in this package here. The newest known version of this software is 6.3.2-1 (Information last updated about 5 hours ago.)