Introduction

sisl has a number of features which makes it easy to jump right into and perform a large variation of tasks.

  1. Easy creation of geometries. Similar to ASE sisl provides an easy scripting engine to create and manipulate geometries. The goal of sisl is not specifically DFT-related software which typically only targets a limited number of atoms. One of the main features of sisl is the enourmously fast creation and manipulation of very large geometries such as attaching two geometries together, rotating atoms, removing atoms, changing bond-lengths etc. Everything is optimized for extremely large scale systems >1,000,000 atoms such that creating geometries for tight-binding models becomes a breeze.

  2. Easy creation of tight-binding Hamiltonians via intrinsic and very fast algorithms for creating sparse matrices. One of the key-points is that the Hamiltonian is treated as a matrix. I.e. one may easily specify couplings without using routine calls. For large systems, >10,000 atoms, it becomes advantegeous to iterate on sub-grids of atoms to speed up the creation by orders of magnitudes. sisl intrinsically implements such algorithms.

  3. Post-processing of data from DFT software. One may easily add additional post-processing tools to use sisl on non-implemented data-files.

Package

sisl is mainly a Python package with many intrinsic capabilities.

Follow these instructions for installing sisl.

DFT

Many intrinsic DFT program files are handled by sisl and extraction of the necessary physical quantities are easily performed.

Its main focus has been Siesta which thus has the largest amount of implemented output files.

Geometry manipulation

Geometries can easily be generated from basic routines and enables easy repetitions, additions, removal etc. of different atoms/geometries, for instance to generate a graphene flake one can use this small snippet:

>>> import sisl
>>> graphene = sisl.geom.graphene(1.42).repeat(100, 0).repeat(100, 1)

which generates a graphene flake of \(2 \cdot 100 \cdot 100 = 20000\) atoms.

Command line usage

The functionality of sisl is also extended to command line utilities for easy manipulation of data from DFT programs. There are a variety of commands to manipulate generic data (sdata), geometries (sgeom) or grid-related quantities (sgrid).

Additionally there are user-contributed toolboxes which are exposed in the module sisl_toolbox and through the stoolbox command.