68 lines
2.6 KiB
Plaintext
68 lines
2.6 KiB
Plaintext
#-------------------------------------------------------------------------------
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phana
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#
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This program reads the binary file created by fix_phonon and helps to
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analyse the phonon related information.
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#-------------------------------------------------------------------------------
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1. Dependencies
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The ZHEEVD LAPACK function is needed to solve the eigen problems.
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A C++ compilable version based on CLAPACK is included in the linalg folder
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and will be automatically built.
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The tricubic library is also needed to do tricubic interpolations.
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A copy is included and will be automatically built.
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The spglib is optionally needed, enabling one to evaluate the
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phonon density of states or vibrational thermal properties
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using only the irreducible q-points in the first Brillouin zone,
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as well as to evaluate the phonon dispersion curvers with the
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automatic mode. Currently, version 1.11.2.1 of spglib is used.
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It is automatically downloaded and compiled unless the -DUSE_SPGLIB=off
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variable is set during CMake configuration.
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FFTW 3 might also be needed if you would like to interface with
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phonopy: necessary input files for phonopy will be prepared so
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that you can make use of the functions provided by phonopy.
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It is autodetected and used if available.
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FFTW 3 can be downloaded from: http://www.fftw.org
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2. Compilation
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To compile the code, one needs to have CMake version 3.16
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or later installed.
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The CMake configuration is done with:
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cmake -S . -B build
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And compilation then performed with:
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cmake --build build
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The phana (or phana.exe) executable is then available in
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the "build" folder
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3. Unit system
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The units of the output frequencies by this code is THz for
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LAMMPS units "real", "si", "metal", "cgs", "micro", "nano";
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in these cases, the frequencies are $\nu$ instead of $\omega$.
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4. Updates
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For updates of phana, please check:
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https://github.com/lingtikong/phana.git
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5. Bug report
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If any bug found, please drop a line to: konglt(at)sjtu.edu.cn
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6. Precompiled executable
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The "precompiled" folder contains a precompiled and statically
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linked Linux executable for x86_64 CPUs. It should work on *any*
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Linux machine with using the x86_64 architecture. It includes
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spglib support but not fftw3.
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7. Portability
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Build and use of phana has been successfully tested on:
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- Fedora Linux 38 using GCC, Clang, and MinGW Linux2Windows cross-compiler
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- macOS 12 (Monterey) using Xcode
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- Windows 11 using Visual Studio 2022 with MSVC and Clang
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#-------------------------------------------------------------------------------
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Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn
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Aug 2021
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