[QE-users] DFT-D3 in Quantum espresso

Paolo Giannozzi p.giannozzi at gmail.com
Sat Apr 14 22:38:11 CEST 2018

On Thu, Apr 12, 2018 at 11:14 AM, Priya Shrivastava <
priyashrivastava16 at gmail.com> wrote:

1. Do i need to compile dft-d3 again or is it pre-compiled already when i
> first installed qe-6.2.1 by make all

it is already compiled, no need to do anything

2. if not then which tag should i use to invoke dft-d3 calculation

unfortunately the documentation of DFT-D3 is missing. Use vadiable
vdw_corr, specifying one of the following: 'grimme-d3', 'Grimme-D3',
'DFT-D3', 'dft-d3'

Also for dft-d2 , i have generated the parameters by running
> generate_vdw_kernel_table.x

generate_vdw_kernel_table.x produces a file used by vdW-DF and similar
non-local functionals. No relation with dft-d2.

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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