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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 ZHEEVD LAPACK function is needed to solve the eigen problems.
A C++ compilable version based on CLAPACK is included in the linalg folder
and will be automatically built.
The tricubic library is also needed to do tricubic interpolations.
A copy is included and will be automatically built.
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, version 1.11.2.1 of spglib is used.
It is automatically downloaded and compiled unless the -DUSE_SPGLIB=off
variable is set during CMake configuration.
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.
It is autodetected and used if available.
FFTW 3 can be downloaded from: http://www.fftw.org
2. Compilation
To compile the code, one needs to have CMake version 3.16
or later installed.
The CMake configuration is done with:
cmake -S . -B build
And compilation then performed with:
cmake --build build
The phana (or phana.exe) executable is then available in
the "build" folder
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
6. Precompiled executable
The "precompiled" folder contains a precompiled and statically
linked Linux executable for x86_64 CPUs. It should work on *any*
Linux machine with using the x86_64 architecture. It includes
spglib support but not fftw3.
7. Portability
Build and use of phana has been successfully tested on:
- Fedora Linux 38 using GCC, Clang, and MinGW Linux2Windows cross-compiler
- macOS 12 (Monterey) using Xcode
- Windows 11 using Visual Studio 2022 with MSVC and Clang
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Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn
Aug 2021
