[Pw_forum] van der Waals density functional

[Jose C. Conesa]

Hi,
Is this CVS version able to optimize both atomic positions and unit 
cell? The one I used recenly (J. Phys. Chem. C 114 (2010) 22718) only 
could relax the atomic positions. Another issue is, whether the newer 
2009 version of the method (called typically vdW-DF2) is being 
implemented as well.
All the best,
JCC

On13/01/2011 15:14, Michael Sullivan wrote:
> Dear all,
>
> It's in the CVS thanks especially to Stefano de Gironcoli and Timo Thonhauser. From what I've gathered, you're suppose to use RPBE pseudopotentials and override the functional using this: input_dft='vdw-df' in&SYSTEM. You'll also need a generate a vdw-df kernel using generate_vdW_kernel_table.x which is found in $espresso/PW
>
> It seems to work ok for me in my optimizations, which JuNoLo can't do but I still haven't had a chance to do all the testing to ensure I don't have any problems.
>
> It seems they're using the method of Soler so you should probably have a look at their paper as well.
>
>  From $espresso/PW/xc_vdW_DF.f90:
> This module calculates the non-local correlation contribution to the energy
>    !! and potential. This method is based on the method of Guillermo Roman-Perez
>    !! and Jose M. Soler described in:
>    !!
>    !!    G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)
>
>    !! henceforth referred to as SOLER. That method is a new implementation
>    !! of the method found in:
>    !!
>    !!    M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and
>    !!    B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
>    !!
>    !! henceforth referred to as DION. Further information about the
>    !! functional and its corresponding potential can be found in:
>    !!
>    !!    T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard,
>    !!    and D.C. Langreth, Phys. Rev. B 76, 125112 (2007).
>    !!
>    !! A review article that shows many of the applications vdW-DF has been
>    !! applied to so far can be found at:
>    !!
>    !!    D. C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009).
>
> If you want to try JuNoLo, it interfaces with Quantum ESPRESSO and can be found here:
> http://www.fz-juelich.de/iff/src/th1/JuNoLo/
>
> As this is CVS code, you might want to do a bit of testing until you feel comfortable that there aren't any issues with this part or one of the other parts the developers have changed or added.
>
> Hope that helps.
>
> Mike Sullivan
> Institute of High Performance Computing, Singapore
> michael at ihpc.a-star.edu.sg
> http://www.sullivan.sg/
> http://www.ihpc.a-star.edu.sg/
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of WANG Wei
> Sent: Thursday, January 13, 2011 9:47 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] van der Waals density functional
>
> Dear Giuseppe Mattioli,
>
> Thank you for your reply. I mean that the vdW is calculated from first principles [vdW-DF  M. Dion et al., PRL 92, 246401 (2004)]. It will seem to be  implemented in QE 4.3 and no example yet. Thank you!
>
> see QE/Module/funct.f90
>    ! Special cases (dft_shortname):
>
>    !              "vdw-df"= "sla+pw+rpb+vdw"    = vdW-DF
>    !              "bp"    = "b88+p86"           = Becke-Perdew grad.corr.
>    !              "pw91"  = "pw +ggx+ggc"       = PW91 (aka GGA)
>    !              "blyp"  = "sla+b88+lyp+blyp"  = BLYP
>    !              "pbe"   = "sla+pw+pbx+pbc"    = PBE
>    !              "revpbe"="sla+pw+rpb+pbc"     = revPBE (Zhang-Yang)
>    !              "pbesol"="sla+pw+psx+psc"     = PBEsol
>    !              "hcth"  = "nox+noc+hcth+hcth" = HCTH/120
>    !              "olyp"  = "nox+lyp+optx+blyp" = OLYP
>    !              "tpss"  = "sla+pw+meta+meta"  = TPSS Meta-GGA
>    !              "wc"    = "sla+pw+wcx+pbc"    = Wu-Cohen
>    !              "pbe0"  = "pb0x+pw+pb0x+pbc"  = PBE0
>    !              "hse"   = "nox+pw+hse+pbc"    = Heyd-Scuseria-Ernzerhof HSE 06
>    !              "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
>    !
>    ! References:
>    !              vdW-DF  M. Dion et al., PRL 92, 246401 (2004)
>
> Best,
> WANG
>
>
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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. +34-915854766