[Pw_forum] vdW corrections in phonon calculations
Karim Elgammal
egkarim at gmail.com
Wed Dec 13 11:07:10 CET 2017
check the manual
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm580
'vdw_corr' in case you go for local correction or check 'input_dft' and
specify a non-local functional and don't forget to build the kernel. You
can find the functionals available commented in the source code,
Modules/funct.f90
as phonon calculations can be extensive and you are testing the waters, I
suggest to use vdw_corr combined with PBE functionals then you can later
use the non-local functioanls, maybe it can be more speedy in your case.
Karim Elgammal
KTH
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171213/1dcb7c2d/attachment.html>
More information about the users
mailing list