README.md

UPHO

Band unfolding for phonons (http://yuzie007.github.io/upho/)

Requirements

• numpy
• h5py
• phonopy>=2.7.0

Install

pip install git+https://github.com/yuzie007/upho.git@v0.6.6

Usage and Tutorial

See the examples directory.

Options (upho_weights)

--average_masses

Atomic masses whose sites are equivalent in the underlying structure are averaged.

--average_force_constants

FC elements which are equivalent under the symmetry operations for the underlying structure are averaged.

Options (upho_sf)

-f FILENAME, --filename FILENAME

Filename for the data of weights.

--format {hdf5,text}

Output file format.

--function {gaussian,lorentzian}

Function used for the smearing.

-s SIGMA, --sigma SIGMA

Parameter for the smearing function (THz). For Gaussian, this is the standard deviation. For Lorentzian, this is the HWHM (gamma).

--fmax FMAX

Maximum frequency (THz).

--fmin FMIN

Minimum frequency (THz).

--fpitch FPITCH

Frequency pitch (THz).

--squared

Use squared frequencies instead of raw frequencies.

Not yet (possible bugs)

(Projective) representations of little cogroup may be treated in a wrong way when we consider wave vectors on the BZ boundary and translational parts of symmetry operations are not equal to zero.

Author(s)

Yuji Ikeda (yuji.ikeda.ac.jp@gmail.com, Universität Stuttgart, Germany)

How to cite

When using this code, please cite the following article.

*Mode decomposition based on crystallographic symmetry in the band-unfolding method*,
Yuji Ikeda, Abel Carreras, Atsuto Seko, Atsushi Togo, and Isao Tanaka,
Phys. Rev. B **95**, 024305 (2017).
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.024305

For high entropy alloy works, you can also consider

*Phonon Broadening in High Entropy Alloys*,
Fritz Körmann, Yuji Ikeda, Blazej Grabowski, and Marcel H. F. Sluiter,
Npj Comput. Mater. **3**, 1 (2017).
https://www.nature.com/articles/s41524-017-0037-8