lammps/tools/phonon
sjplimp 074d5962c8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14367 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:11 +00:00
..
Makefile git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
disp.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14367 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:11 +00:00
dynmat.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
dynmat.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
global.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14367 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:11 +00:00
green.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
green.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-11 20:48:21 +00:00
interpolate.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
interpolate.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-11 20:48:21 +00:00
main.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-11 20:48:21 +00:00
memory.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-11 20:48:21 +00:00
memory.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-11 20:48:21 +00:00
phonon.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
phonon.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
timer.cpp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00
timer.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-11 20:48:21 +00:00
version.h git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-15 15:59:01 +00:00

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