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phana
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This program reads the binary file created by fix_phonon and helps to
analyse the phonon related information.
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1. Dependencies
The clapack library is needed to solve the eigen problems,
which could be downloaded from:
http://www.netlib.org/clapack/
The tricubic library is also needed to do tricubic interpolations,
which could now be obtained from:
https://github.com/nbigaouette/libtricubic/
The spglib is optionally needed, enabling one to evaluate the
phonon density of states or vibrational thermal properties
using only the irreducible q-points in the first Brillouin zone,
as well as to evaluate the phonon dispersion curvers with the
automatic mode. Currently, the 1.8.3 version of spglib is used.
It can be obtained from:
http://spglib.sourceforge.net/
FFTW 3 might also be needed if you would like to interface with
phonopy: necessary input files for phonopy will be prepared so
that you can make use of the functions provided by phonopy.
FFTW 3 can be downloaded from:
http://www.fftw.org
2. Compilation
To compile the code, one needs therefore to install the above
libraries and set the paths correctly in the Makefile.
Once this is done, by typing
make
will yield the executable "phana".
3. Unit system
The units of the output frequencies by this code is THz for
LAMMPS units "real", "si", "metal", "cgs", "micro", "nano";
in these cases, the frequencies are $\nu$ instead of $\omega$.
4. Updates
For updates of phana, please check:
https://github.com/lingtikong/phana.git
5. Bug report
If any bug found, please drop a line to: konglt(at)sjtu.edu.cn
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Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn
May 2020
