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	Misspell	2020-03-26 10:24:56 +01:00
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 pw.x and ph.x for the effective charges and
dielectric constants with the noncollinear or the spin-orbit part of the 
code. The collinear version for insulators with fixed total magnetization is 
also tested.

The calculation proceeds as follows:

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

2) make a phonon calculation at the Gamma point (input=si.phG.in,
   output=si.phG.out).

3) make a self-consistent calculation for C
   (input=c.scf.in, output=c.scf.out).

4) make a phonon calculation at the Gamma point (input=c.phG.in,
   output=c.phG.out).

5) make a self-consistent calculation for O2 molecule treated as an insulator
   with LSDA and the total magnetization per cell constrained to 2. 
   (input=o2.scf.in, output=o2.scf.out)

6) make a phonon calculation at the Gamma point and calculate the dielectric
   constant, Born effective charges in two ways and the vibrational modes
   (input=o2.phG.in, output=o2.phG.out).

7) make a self-consistent calculation for the O2 molecule treated as an 
   insulator with noncollinear magnetization. 
   (input=o2_nc.scf.in, output=o2_nc.scf.out)

8) make a phonon calculation at the Gamma point for the O2 molecule
   treated as an insulator with noncollinear magnetization. 
   (input=o2_nc.phG.in, output=o2_nc.phG.out)