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README
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=========
WANNIER90
=========
The Maximally-Localised Generalised Wannier Functions Code
Wannier90 Version 2.0 has been written by:
Arash A. Mostofi (Imperial College London, UK)
Giovanni Pizzi (EPFL, Switzerland)
Ivo Souza (Universidad del Pais Vasco, Spain)
Jonathan R. Yates (University of Oxford, UK)
Contributors to the code include:
Young-Su Lee (KIST, S. Korea) -- specialised Gamma point routines & transport
Matthew Shelley (Imperial College London, UK) -- transport
Nicolas Poilvert (Penn State University, USA) -- transport
Raffaello Bianco (Univ. Pierre et Marie Curie Paris 6 and CNRS) --
k-slice plotting
Gabriele Sclauzero (ETH, Zurich, Switzerland) -- disentanglement
in spheres in k-space
David Strubbe (MIT, USA) -- various bugfixes/improvements
w90vdw was written by:
Lampros Andrinopoulos, Nicholas D. M. Hine and Arash A. Mostofi
w90pov (povray plotting) was written by:
Daniel Aberg (LLNL, USA)
We gratefully acknowledge Marco Buongiorno Nardelli for the dosqc
v1.0 subroutines for the calculation of the density of states and the
quantum transport, upon which transport.f90 is based.
Wannier90 Version 1.0 was written by:
Arash A. Mostofi (Imperial College London, UK)
Jonathan R. Yates (University of Oxford, UK)
Young-Su Lee (KIST, S. Korea)
Wannier90 is based on Fortran 77 codes written by
Nicola Marzari, Ivo Souza, David Vanderbilt
website: http://www.wannier.org
Directory Structure
doc/ Documentation including the user guide and a tutorial
examples/ Sample calculations from the tutorial
pseudo/ Pseudopotential files for sample calculations
utility/ Useful scripts and routines
src/ The Wannier90 source code
tests/ A set of tests to check Wannier90 is installed correctly
config/ Example make.inc for many platforms
pwscf/ Source files for the interface with Quantum-Espresso
For Installation Instructions see README.install
Further information can be found in the user guide and tutorial
Please cite
[ref] A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt
and N. Marzari, "Wannier90: A Tool for Obtaining Maximally-Localised
Wannier Functions", Computer Physics Communications 178, 685 (2008)
in any publications arising from the use of this code.
For the method please cite
[ref] "Maximally Localized Generalised Wannier
Functions for Composite Energy Bands"
N. Marzari and D. Vanderbilt
Phys. Rev. B 56 12847 (1997)
[ref] "Maximally Localized Wannier Functions
for Entangled Energy Bands"
I. Souza, N. Marzari and D. Vanderbilt
Phys. Rev. B 65 035109 (2001)
[ref] "Maximally localized Wannier functions: Theory and applications"
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates,
Ivo Souza, David Vanderbilt
Rev. Mod. Phys. 84, 1419 (2012)
Copyright (c) 1996-2015, Arash A. Mostofi, Jonathan R. Yates,
Young-Su Lee, Giovanni Pizzi, Ivo Souza,
David Vanderbilt and Nicola Marzari
All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.
These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.