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这是一个计算声子的程序
This project forked from lingtikong/phana
这是一个计算声子的程序
#------------------------------------------------------------------------------- phana # This program reads the binary file created by fix_phonon and helps to analyse the phonon related information. #------------------------------------------------------------------------------- 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: https://spglib.github.io/spglib/ 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 #------------------------------------------------------------------------------- Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn Aug 2021
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