Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] afbi_v1_0.tar.gz(3064 Kbytes)|
|Manuscript Title: Phonon Unfolding: A program for unfolding phonon dispersions of materials|
|Authors: Fawei Zheng, Ping Zhang|
|Program title: Phonon Unfolding|
|Catalogue identifier: AFBI_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 210(2016)139|
|Programming language: Fortran 90.|
|Computer: Any computer architecture.|
|Operating system: Linux, Windows, Mac.|
|RAM: System dependent, about 10 MB|
|Keywords: Phonon dispersion unfolding, Translational symmetry, Neutron scattering.|
|PACS: 63.20.dk, 63.20.D-, 63.50.-x, 78.70.Nx.|
|Classification: 7.1, 7.4, 7.8.|
External routines: LAPACK, BLAS
Nature of problem:
The Brillouin zone of a supercell is smaller than that of a primary cell. It makes the supercell phonons more crowded. The crowded phonon dispersions are outright difficult, if not impossible, to be compared with experimental results directly. Besides, the intra-supercell translation symmetries are hidden in the supercell phonon dispersion calculations. In order to compare with experiments and catch the hidden symmetries, we have to unfold the supercell phonon dispersions into the corresponding primary-cell Brillouin zone.
The phonon polarization vectors are projected to a group of plane waves. The unfolding weight is calculated from these plane wave components.
Applicable to general systems without considering which kind of translational symmetry breaking. Simple and user-friendly input system. Great efficiency and high unfolding speed.
System dependent, from a few seconds to one hour.
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