Christoph Freysoldt, 12/14/2018 05:44 PM
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" 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" 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.
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
* "Gemmantics IT-Consulting":http://www.gemmantics.com
* "Photonics Theory Group":http://www.tyndall.ie/content/photonics-0
Tyndall National Institute,
* " Max Planck Computing and Data Facility (MPCDF)":https://www.mpcdf.mpg.de/