Elk

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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

Verified by

Debian: Michael Banck <mbanck@debian.org>

Verified on

26 October 2014

Notes

License: gpl-3+

License

Other

Verified by

Debian: Michael Banck <mbanck@debian.org>

Verified on

26 October 2014

Notes

License: lgpl3

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.

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.




Leaders and contributors

Contact(s)Role
http://sourceforge.net/p/elk/discussion/ contact


Resources and communication

AudienceResource typeURI
Downloadhttp://elk.sourceforge.net
Debian (Ref)https://tracker.debian.org/pkg/elk
Python (Ref)https://pypi.org/project/elk
Ruby (Ref)https://rubygems.org/gems/elk
Debian (Ref) (R)https://tracker.debian.org/pkg/elkcode


Software prerequisites

This entry (in part or in whole) was last reviewed on 25 April 2018.



Entry




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Date 2015-07-17
Source Debian
Source link http://packages.debian.org/sid/elkcode

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