[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
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