forked from lijiext/lammps
43 lines
1.6 KiB
Plaintext
43 lines
1.6 KiB
Plaintext
#-------------------------------------------------------------------------------
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phana
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#
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This program reads the binary file created by fix_phonon and helps to
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analyse the phonon related information.
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#-------------------------------------------------------------------------------
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1. Dependencies
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The LAPACK library is needed to solve the eigen problems.
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http://www.netlib.org/lapack/
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Intel MKL can be used as well.
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The spglib is optionally needed, enabling one to evaluate the
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phonon density of states or vibrational thermal properties
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using only the irreducible q-points in the first Brillouin zone,
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as well as to evaluate the phonon dispersion curvers with the
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automatic mode. Currently, the 1.8.3 version of spglib is used.
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It can be obtained from:
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http://spglib.sourceforge.net/
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2. Compilation
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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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Once this is done, by typing
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make
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will yield the executable "phana".
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3. Unit system
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The units of the output frequencies by this code is THz for
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LAMMPS units "real", "si", "metal", and "cgs"; in these cases,
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the frequencies are $\nu$ instead of $\omega$.
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4. Updates
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For updates of phana, please check:
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http://nes.sjtu.edu.cn/english/research/software.htm
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or
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https://github.com/lingtikong/phana.git
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5. Bug report
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If any bug found, please drop a line to: konglt(at)sjtu.edu.cn
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#-------------------------------------------------------------------------------
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Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn
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Oct 2015
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