quantum-espresso

History

Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script Note: some trailing blanks have been removed as well by the script I used. Use "git diff -b" to see only the true changes.		2022-09-03 11:53:33 +02:00
..
reference	update of reference data for PHonon examples	2017-02-07 14:07:15 +00:00
README	PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon	2011-09-21 13:43:24 +00:00
run_example	Obscure line present in all examples replaced with a much simpler one.	2022-09-03 11:53:33 +02:00

README

This example illustrates how to calculate interatomic force 
constants (IFC) in real space for AlAs in zincblende structure.

The calculation proceeds as follows (for the meaning of the cited input
variables see the appropriate INPUT_* file)

1) make a self-consistent calculation (input=alas.scf.in,
   output=alas.scf.out)

2) make a phonon calculation for a uniform grid of q-points. We chose
   a 444 Monkhorst-Pack grid, not translated (nqte the variables
   nq, nq2, nq3). At Gamma, effective charges are automatically calculated
   (AlAs is a polar system).  All dynamical matrices are saved with
   a different name ("fildyn" + 1-8), while "fildyn" + 0 contains the
   information on the q-point grid (type of grid and number of points)

3) call program q2r.x to calculate IFC's in real space.
   All dynamical matrices are read and Fourier-transformed.
   The output file containing the force constants in a format suitable 
   for program matdyn.x is alas444.fc.

4) call program matdyn.x to recalculate phonons at any q-vector from
   previously calculated IFC's. See the header of matdyn.f90 for
   input documentation. Two different kind of calculations are 
   performed: phonon dispersions along the Gamma-X line, phonon DOS