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h1. Welcome to the SPHInX repository. S/PHI/nX is a *C++ library* for materials simulation, mostly electronic-structure theory. It also is a SPHInX-Wiki h1. ==*The object-oriented DFT program (sphinx) to perform such simulations using *density-functional theory*, and *k.p theory*. In addition, the package offers dozens of specialized programs (add-ons) for smaller tasks related to setup, analysis, post-processing, and other types of simulations. In 2009, the base classes of SPHInX relating to *fundamental programming concepts* (memory handling, string handling, math, io, ...) have been separated from the physics part, and evolved into the "SxAccelerate":https://gitlab.com/sphinxlib/sxaccelerate library. This powerful library is now used for system administration software, computer games, graph databases, ... S/PHI/nX [1]*== If you are looking for "SPHInX source code and manual":https://sxrepo.mpie.de/projects/sphinx-releases/files, please select the "SPHInX Releases":https://sxrepo.mpie.de/projects/sphinx-releases project. by If you are looking for "SPHInX add-ons such as sxdefectalign":https://sxrepo.mpie.de/projects/sphinx-add-ons/files, please select the "SPHInX Add-ons":https://sxrepo.mpie.de/projects/sphinx-add-ons project. h2. S. Boeck1, C. Freysoldt2, J. Neugebauer3, [[et al]] This site is operated by "Max-Planck-Institut == == Sixten Boeck ^1^, boeck at gemmanntics com, Gemmantics IT-Consulting, Christoph Freysoldt2, freysoldt at mpie de, Max-Planck-Institut für Eisenforschung, Joerg Neugebauer3, neugebauer at mpie de, Max-Planck-Institut für Eisenforschung GmbH":http://www.mpie.de, and forms part of its internet presence. See also the "full impressum (impressum in German)":http://www.mpie.de/impressum according to German law. h1. Features As a library, SPHInX offers features in multiple areas: h2. Key features DFT * plane-wave basis sets * norm-conserving pseudopotentials or == == * PAW formalism (reads Bloechl's cppaw, VASP, abinit PAW setups) [1] The object-oriented DFT program library S/PHI/nX * LDA, GGA-PBE functionals (PBE0 and HSE hybrids as an experimental feature) S. Boeck, C. Freysoldt, A. Dick, L. Ismer, J. Neugebauer * very robust and fast minimizers * atomic spin constraints * DFT+U for molecular orbitals * generalized dipole correction for charged slabs "Comp. Phys. Comm. (182), 2011, 543-554":http://www.sciencedirect.com/science/article/pii/S0010465510003619 == == h2. Key features geometry optimization About * on-the-fly parameterized BFGS quasi-Newton (ricQN) * standard BFGS quasi-Newton p(. [[Introduction]] %{color:red}auf dieser Seite sind nicht compilierbare Sonderzeichen!% [[List of S/PHI/nX authors]] [[License]] "Impressum":http://www.mpie.de/impressum h2. Key features k dot p Download * plane-wave basis p(. S/PHI/nX is shipped as a set (i.e., periodic-boundary conditions) * flexible N-band model Hamiltonians configurable via input file * fully flexible system geometry via material maps * linear and non-linear interpolation of material parameters * very efficient preconditioner for minimizer * strain calculation C++ class libraries which can be used separately or as a whole. To download, follow "here....":http://sxlib.mpie.de/wiki/Download %{color:red}= alter Link nach sxlib :% http://sxlib.mpie.de/wiki/Download h2. Key features SxAccelerate Mailing list / Contact / News * base libraries for "C++ simple & powerful" * easy p(. 1. Subscribing to learn thanks S/PHI/nX mailing list: send a blank email to limiting complexity sxusers-subscribe at mpie.de p(. 2. Questions on downloading, building, or using S/PHI/nX sxusers at mpie.de: requires successful subscription to the 95% daily-use case * templates mailing list p(. 3. If you are interested in using SPHInX for developing your own code. Note that you are free to use SPHInX for (academic) development without our consent as indicated in the REALLY useful containers: contiguous arrays, doubly-linked lists, stacks, (math) vectors [[License]]. Any user requests to this email address will be ignored. freysoldt at mpie.de p(. 4. Follow us on Twitter: * simple & powerful string class "@Sixten Boeck":https://twitter.com/sxboeck * powerful io format "@Bjoern Lange":https://twitter.com/bjoern_lange * timers made simple: define locally, but get numbers in the global output * math support via linking to FFT & linear algebra libraries, but much simplified interface * simple macro language for MPI-based loop parallelization "@SxZhangS":https://twitter.com/SxZhangS h2. Key features: add-ons Documentation * powerful atomic-structure handling for generating and manipulating atomic geometries (rotating, non-trivial multiplying, diffs, patching) User guide under construction... * generate slabs, dislocations, random structure Programming Interfaces "API Documentation":http://docs.gemmantics.com * Freysoldt-van-de-Walle-Neugebauer charged defect correction scheme (sxdefectalign) in 3D and 2D * phonons from forces * electronic-structure post-processing: partial densities (also Tersoff-Hamann STM), total & projected DOS, dipole oscillator strengthes, ELNES, MIES * external structure optimizer * interface k.p tutorial h2. Testbed p(. The [[testbed]] allows to ensure basic functionality of the York GW space-time code after compilation. h1. About Us _The object-oriented DFT program library S/PHI/nX_ S. Boeck, C. Freysoldt, A. Dick, L. Ismer, J. Neugebauer "Comp. Phys. Comm. (182), 2011, 543-554":http://www.sciencedirect.com/science/article/pii/S0010465510003619 [[et al|List of Authors]] h2. Contributing Partners * Defect Chemistry and Spectroscopy group "Computational Materials Design Dept.":http://www.mpie.de/2702079/computational_materials_design Max-Planck-Institut für fuer Eisenforschung Düsseldorf, Duesseldorf, Germany * "Gemmantics IT-Consulting":http://www.gemmantics.com Erkrath, Germany * "Photonics Theory Group":http://www.tyndall.ie/content/photonics-0 Tyndall National Institute, Cork, Ireland * "Rechenzentrum Garching of the Max-Planck-Society and the IPP":http://www.rzg.mpg.de Garching, Germany