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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 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, ... If you are looking for "SPHInX source code and manual":https://sxrepo.mpie.de/projects/sphinx-releases/files, please select the "SPHInX Releases" Releases":https://sxrepo.mpie.de/projects/sphinx-releases project. 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" Add-ons":https://sxrepo.mpie.de/projects/sphinx-add-ons project. This site is operated by "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) * LDA, GGA-PBE functionals (PBE0 and HSE hybrids as an experimental feature) * very robust and fast minimizers * atomic spin constraints * DFT+U for molecular orbitals * generalized dipole correction for charged slabs h2. Key features geometry optimization * on-the-fly parameterized BFGS quasi-Newton (ricQN) * standard BFGS quasi-Newton h2. Key features k dot p * plane-wave basis 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 h2. Key features SxAccelerate * base libraries for "C++ simple & powerful" * easy to learn thanks to limiting complexity to the 95% daily-use case * templates for the REALLY useful containers: contiguous arrays, doubly-linked lists, stacks, (math) vectors * simple & powerful string class * powerful io format * 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 h2. Key features: add-ons * powerful atomic-structure handling for generating and manipulating atomic geometries (rotating, non-trivial multiplying, diffs, patching) * generate slabs, dislocations, random structure * 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 to the York GW space-time code 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 Eisenforschung Düsseldorf, 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