QE uses the last available version of DFT-D3 (v.3.2, 2016) and all
functionals implemented there can be used as long as one translates the
name used in QE into the name used in DFT-D3
On Thu, Apr 8, 2021 at 3:15 PM Michal Krompiec
wrote:
> Hi Jibiao,
> You can also add DFT-D3 or DFT-D4
Hi Jibiao,
You can also add DFT-D3 or DFT-D4 corrections using ASE, see
https://wiki.fysik.dtu.dk/ase/ase/calculators/dftd3.html and
https://github.com/dftd4/dftd4/tree/main/python
Thus you won't be limited by the parameters from QE but can use any
functional parametrized in the official DFTD3 and
It is straightforward to modify the DFT-D3 code so that it works with
another functional, in addition to those that are explicitly listed.
Problem is, the parameters of DFT-D3 are tailored for a given functional,
so one ends up with a set of corrections that are inconsistent with the
chosen DFT
Hello,
by having a look at the dft-d3 code (subroutine 'setfuncpar' in 'core.f90')
I see that the functional you enforced, which corresponds to the 'optbk88'
dft shortname is not available. I don't know if it can be added
straightforwardly or not. I will have a look, but I hope that someone that
Hi, All
My NEB calculations with the the parameters below go smoothly
vdw_corr
= 'grimme-d2' ,
but when I tried to perform NEB calculations with the following parameters
vdw_corr
= 'grimme-d3' ,
but the program stopped and gave the error below. The input file is listed.
