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 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, please select the "SPHInX Releases" project.

If you are looking for SPHInX add-ons such as sxdefectalign, please select the "SPHInX Add-ons" project.

This site is operated by Max-Planck-Institut für Eisenforschung GmbH, and forms part of its internet presence. See also the full impressum according to German law.

Features¶

As a library, SPHInX offers features in multiple areas:

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

Key features geometry optimization¶

• on-the-fly parameterized BFGS quasi-Newton (ricQN)
• standard BFGS quasi-Newton

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

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

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

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

List of Authors

Contributing Partners¶

• Defect Chemistry and Spectroscopy group
  Computational Materials Design Dept.
  Max-Planck-Institut für Eisenforschung
  Düsseldorf, Germany

• Gemmantics IT-Consulting
  Erkrath, Germany

• Photonics Theory Group
  Tyndall National Institute,
  Cork, Ireland

• Max Planck Computing and Data Facility
  Garching, Germany