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quantum-espresso/PHonon/FD/example
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Eisuke Kawashima f56b70bfc9
Unset executable flag [ci skip] 		2019-11-20 15:51:54 +09:00
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Si_example Unset executable flag [ci skip] 2019-11-20 15:51:54 +09:00
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