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	Calculate vdW kernel on the fly: fifth commit	2019-09-25 10:21:03 -04:00
README	example16 of PHONON adapted to perform calculation also	2016-04-12 16:21:29 +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

These examples illustrate how to use pw.x and ph.x to calculate 
phonon frequencies at Gamma and K for graphite using 
 DFT+D2 (Grimme), vdW-DF, vdW-DF2 and rVV10

The number of k points and cutoff are set to very small
values in order to have a fast testing case to compare with.
Much denser k-point grids and higher cutoff values are needed 
in order to obtain converged results.

As for the xc functional that should be used in combination with 
vdW xc functionals (set to pbe in the example in order not to 
upload too many pseudopotentials) it actually is as follows:
rw86 for rVV10, rw86 for vdw-df2, revpbe for vdw-df