git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9650 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2013-03-12 15:38:15 +00:00
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commit ae3e0a6678
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Phonon dispersion post-processing tool
phana = post-processing program for the fix phonon command
This program reads the binary file created by fix_phonon and helps to
analyse the phonon related info.
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 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/
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.
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.
@ -23,5 +23,9 @@ 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 $\omega$.
Author: Ling-Ti Kong
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