[Pw_forum] vdW functional not implemented for spin polarized runs
chuongnguyen11 at gmail.com
Tue Dec 3 08:10:45 CET 2013
Dear Martin Gmitra.
For spin-polarized calculation using DFT-D, using these commands in your
if .TRUE. compute semi-empirical dispersion term (DFT-D).
See S. Grimme, J. Comp. Chem. 27, 1787 (2006), and
V. Barone et al., J. Comp. Chem. 30, 934 (2009).
On Mon, Dec 2, 2013 at 10:24 PM, Martin Gmitra <martin.gmitra at gmail.com>wrote:
> Dear q-e community,
> I found the discussion about spin polarized calculations using vdW in
> 2011, see http://qe-forge.org/pipermail/pw_forum/2011-April/094794.html
> Since then there has been a little movement in the literature e.g. PRL
> 103, 063004; PRB 85, 245430; arXiv:1310.4104.
> My question goes therefore to semi-empirical dispersion term (DFT-D)
> implemented in QE. What is your opinion to spin-polarized calculation
> using the DFT-D?
> Best regards,
> Martin Gmitra
> Uni Regensburg
> Pw_forum mailing list
> Pw_forum at pwscf.org
Nguyen Van Chuong
Department of Physics,
Don State Technical University.
Rostov on Don, Russia
Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com
Phone mobile: +7 905 45 94 888
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