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	Added an example to show the use of symmetry for computing only a	2012-08-02 12:48:33 +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 tests the use of ph.x to calculate a part of the dynamical matrix. 

The calculation proceeds as follows:

1) make a self-consistent calculation for CH4 at the Gamma point
   (input=ch4.scf.in, output=ch4.scf.out).

2) make a phonon calculation at the Gamma point and calculate all the modes
   just for comparison.
   (input=ch4.phG.in, output=ch4.phG.out).

3) make a phonon calculation at the Gamma point and calculate only the mode
   with A1 symmetry.
   (input=ch4.phA1.in, output=ch4.phA1.out).

4) make a phonon calculation at the Gamma point and calculate only the
   modes with E symmetry. 
   (input=ch4.phE.in1, output=ch4.phE.out1).

5) recover previous calculation and finish the E mode.
   (input=ch4.phE.in2, output=ch4.phE.out2).