Elk
Elk
http://elk.sourceforge.net
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 * LSDA and GGA functionals available * Isolated molecules or periodic systems * Core states treated with the radial Dirac equation
Elk is parallelized via OpenMP.
Licensing
License
Verified by
Verified on
Notes
License
Verified by
Debian: Michael Banck <mbanck@debian.org>
Verified on
26 October 2014
Notes
License: lgpl3
License
Verified by
Debian: Michael Banck <mbanck@debian.org>
Verified on
26 October 2014
Notes
License: gpl-3+
License
Verified by
Debian: Michael Banck <mbanck@debian.org>
Verified on
26 October 2014
Notes
License: bsd-3-clause
BSD-3-Clause Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 3. Neither the name of the University nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS ``AS IS AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE HOLDERS OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
OF SUCH DAMAGE.License
Verified by
Debian: Michael Banck <mbanck@debian.org>
Verified on
26 October 2014
Notes
License: public-domain public-domain These files have been put into public domain.
Leaders and contributors
| Contact(s) | Role |
|---|---|
| http://sourceforge.net/p/elk/discussion/ | contact |
Resources and communication
| Audience | Resource type | URI |
|---|---|---|
| Ruby (Ref) | https://rubygems.org/gems/elk | |
| Download | http://elk.sourceforge.net | |
| Debian (Ref) (R) | https://tracker.debian.org/pkg/elkcode | |
| Python (Ref) | https://pypi.org/project/elk | |
| Debian (Ref) | https://tracker.debian.org/pkg/elk |
Software prerequisites
Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.3 or any later version published by the Free Software Foundation; with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts. A copy of the license is included in the page “GNU Free Documentation License”.
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