forked from lijiext/lammps
32 lines
1.2 KiB
Plaintext
32 lines
1.2 KiB
Plaintext
phana = post-processing program for the fix phonon command
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This program reads the binary file created by the fix phonon command
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and helps to analyse the phonon related info.
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The clapack library is needed to solve the eigen problems, which could
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be downloaded from: http://www.netlib.org/clapack/
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The tricubic library is also needed to to tricubic interpolations,
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which could be obtained from:
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http://orca.princeton.edu/francois/software/tricubic/ or
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http://code.google.com/p/fix-phonon/downloads/list
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The spglib (version 0.7.1) is optionally needed, enabling one to
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evaluate the phonon density of states or vibrational thermal
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properties using only the irreducible q-points in the first Brillouin
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zone.
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To compile the code, one needs therefore to install the above
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libraries and set the paths correctly in the Makefile.
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The units of the output frequencies by this code is THz for LAMMPS
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units "real", "si", "metal", and "cgs"; in these cases, the
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frequencies are $\nu$ instead of $\omega$.
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One is encouraged to visit http://code.google.com/p/fix-phonon/ to
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check out the latest revision on fix-phonon and the post-processing
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code.
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Author: Ling-Ti Kong (konglt at sjtu.edu.cn)
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Feb 2013
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