forked from lijiext/lammps
08baaa9d8e | ||
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.. | ||
Makefile | ||
README | ||
disp.cpp | ||
dynmat.cpp | ||
dynmat.h | ||
global.h | ||
green.cpp | ||
green.h | ||
interpolate.cpp | ||
interpolate.h | ||
main.cpp | ||
memory.cpp | ||
memory.h | ||
phonon.cpp | ||
phonon.h | ||
timer.cpp | ||
timer.h | ||
version.h |
README
#------------------------------------------------------------------------------- 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 be obtained from: http://orca.princeton.edu/francois/software/tricubic/ or http://1drv.ms/1J2WFYk 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/ 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", and "cgs"; in these cases, the frequencies are $\nu$ instead of $\omega$. 4. Updates For updates of phana, please check: http://nes.sjtu.edu.cn/english/research/software.htm or 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 Oct 2015