forked from lijiext/lammps
3a65e81417
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| .. | ||
| Makefile | ||
| README | ||
| dynmat.cpp | ||
| dynmat.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 = post-processing program for the fix phonon command This program reads the binary file created by the fix phonon command and helps to analyse the phonon related info. 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 to tricubic interpolations, which could be obtained from: http://orca.princeton.edu/francois/software/tricubic/ or http://code.google.com/p/fix-phonon/downloads/list The spglib (version 0.7.1) 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. To compile the code, one needs therefore to install the above libraries and set the paths correctly in the Makefile. 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 $\omega$. One is encouraged to visit http://code.google.com/p/fix-phonon/ to check out the latest revision on fix-phonon and the post-processing code. Author: Ling-Ti Kong (konglt at sjtu.edu.cn) Feb 2013