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
Dear Martin Gmitra.
For spin-polarized calculation using DFT-D, using these commands in your
input file:
londonLOGICAL*Default:*.FALSE.
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 Fri, Apr 29, 2011 at 3:49 AM, Stefano de Gironcoli
wrote:
> Dear all,
>
> ? ? I inquired Timo Thonhauser (now Wake Forest ?University), the main
> character behind the vdW-DF functional implementation in Quantum
> ESPRESSO, ?about the issue of the spin-polarized version of vdW-DF.
>
> I'm
Dear all,
I inquired Timo Thonhauser (now Wake Forest University), the main
character behind the vdW-DF functional implementation in Quantum
ESPRESSO, about the issue of the spin-polarized version of vdW-DF.
I'm reporting his opinion below:
"In general, at the moment there exists NO
Thank you for your advice, Deu. Yes, the non-local energy is independent the
spin density.
On 27 April 2011 12:34, Duy Le wrote:
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Wed, Apr 27, 2011 at 3:29 AM, Stefano de Gironcoli
wrote:
> the vdW energy depends on the local polarizability of the electron gas
Dear stefano,
Thank you for your reply. That's OK.
WANG
On 27 April 2011 02:00, Stefano de Gironcoli wrote:
> Dear WANG Wei
> the vdw-DF functional form is not defined for spin polarized system...
> if you define, implement and test it, you could even get a nice
> publication out of it.
the vdW energy depends on the local polarizability of the electron gas ..
does it depend on the spin density ? I would say so.
Is it taken into account in the current definition of vdw-DF ? I would
say no...
how is it implemented in GPAW ? just blindly or with some argument ?
stefano
On
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Tue, Apr 26, 2011 at 1:00 PM, Stefano de Gironcoli
wrote:
> Dear ?WANG Wei
> ? the vdw-DF functional form is not defined for spin
Dear WANG Wei
the vdw-DF functional form is not defined for spin polarized system...
if you define, implement and test it, you could even get a nice
publication out of it. thank you.
stefano
Quoting WANG Wei :
> Dear everyone,
>
> I want to investigate the vdW systems with spin
Dear everyone,
I want to investigate the vdW systems with spin polarized calculations.
However, I found that the vdW functional is not implemented for spin
polarized calculations yet. It would be better if it will be supported in
the near future. Thank you.
Sincerely yours,
WANG
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