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quantum-espresso/PHonon/FD/example
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giannozz 9271c22bb5 Example now runs out of the box 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11806 c92efa57-630b-4861-b058-cf58834340f0
 		2015-10-24 20:39:55 +00:00
..
Si_example Example now runs out of the box 2015-10-24 20:39:55 +00:00
README updated example files 2013-07-20 14:49:54 +00:00

README

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Illustrates the calulations needed to generate the interatomic force constants file
by using the finite displacements method

1) make a self-consistent calculation 
   cd $espresso_dir/PHonon/FD/example/inputfiles
   $espresso_dir/bin/pw.x < si.scf.in > si.scf.out
  
2) create finite displacements in a supercell
   $espresso_dir/bin/fd.x < fd.in > fd.out

3) run all the finite displacements and extract the forces
   sh ../../run_fd 

4) generate the file "si_ifc.fc" of the interatomic force constants
   $espresso_dir/bin/fd_ifc.x < fd_ifc.in
   cat ./fd_files/header.txt > si_ifc.fc
   echo "F" >> si_ifc.fc
   cat ./silicon_ifc.fc >> si_ifc.fc