bandupy 0.1.1

Python interfaceof the BandUP code

BandUP: Band Unfolding code for Plane-wave based calculations

This is a python interface to the bandUP code. It is under development, but you may use it on your own risk.

please refer to

http://www.ifm.liu.se/theomod/compphys/band-unfolding

https://github.com/band-unfolding/bandup

BandUP 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 3 of the License, or (at your option) any later version.

BandUP is distributed in the hope that it 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 BandUP. If not, see http://www.gnu.org/licenses/.

Currently supported plane-wave codes

At the moment, BandUP can parse wavefunctions generated by:

• VASP
• Quantum ESPRESSO
• ABINIT
• any code that has interface to Wannier90
• CASTEP (use the main code of BandUP, not the bandupy) (tested with the academic version; currently only available on request)

Publications:

If you use BandUP (or any part or modified version of it) in your work, you should:

• State EXPLICITLY that you've used the BandUP code (or a modified version of it, if this is the case).
• Read and cite the following papers (and the appropriate references therein):

Paulo V. C. Medeiros, Sven Stafström, and Jonas Björk, Phys. Rev. B 89, 041407(R) (2014)
Paulo V. C. Medeiros, Stepan S. Tsirkin, Sven Stafström, and Jonas Björk, Phys. Rev. B 91, 041116(R) (2015)

if you use bandupy, that uses functionality implemented in the irrep code, please also cite

Mikel Iraola, Juan L. Mañes, Barry Bradlyn, Titus Neupert, Maia G. Vergniory, Stepan S. Tsirkin "IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures", arXiv:2009.01764

An appropriate way of acknowledging the use of BandUP in your publications would be, for instance, adding a sentence like:

     "The unfolding has been performed using the BandUP code"

followed by the citation to our papers.

A constantly growing list of publications using BandUP is available at http://www.ifm.liu.se/theomod/compphys/band-unfolding/publications