#------------------------------------------------------------------------------- phana # This program reads the binary file created by fix_phonon and helps to analyse the phonon related information. #------------------------------------------------------------------------------- 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 - Ubuntu Linux 18.04LTS and 20.04LTS using GCC - Debian Linux 11 and 12 using GCC - macOS 12 (Monterey) using Xcode - Windows 11 using Visual Studio 2022 using MSVC and Clang - FreeBSD 13.1 using Clang #------------------------------------------------------------------------------- Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn Aug 2021