Dear Michael,<br><br>I also use JuNoLo code. Yes, It can not perform optimized geometry calculations. So I wonder to try QE CVS. Thanks everyone. I wait for the exmaples of vdW-DF eagerly.<br><br>Best Regards, <br>Vei<br>
<br><br><div class="gmail_quote">On 13 January 2011 23:14, Michael Sullivan <span dir="ltr"><<a href="mailto:Michael@ihpc.a-star.edu.sg">Michael@ihpc.a-star.edu.sg</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear all,<br>
<br>
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<br>
<br>
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.<br>
<br>
It seems they're using the method of Soler so you should probably have a look at their paper as well.<br>
<br>
>From $espresso/PW/xc_vdW_DF.f90:<br>
This module calculates the non-local correlation contribution to the energy<br>
!! and potential. This method is based on the method of Guillermo Roman-Perez<br>
!! and Jose M. Soler described in:<br>
!!<br>
!! G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)<br>
<br>
!! henceforth referred to as SOLER. That method is a new implementation<br>
!! of the method found in:<br>
!!<br>
!! M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and<br>
!! B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).<br>
!!<br>
!! henceforth referred to as DION. Further information about the<br>
!! functional and its corresponding potential can be found in:<br>
!!<br>
!! T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard,<br>
!! and D.C. Langreth, Phys. Rev. B 76, 125112 (2007).<br>
!!<br>
!! A review article that shows many of the applications vdW-DF has been<br>
!! applied to so far can be found at:<br>
!!<br>
!! D. C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009).<br>
<br>
If you want to try JuNoLo, it interfaces with Quantum ESPRESSO and can be found here:<br>
<a href="http://www.fz-juelich.de/iff/src/th1/JuNoLo/" target="_blank">http://www.fz-juelich.de/iff/src/th1/JuNoLo/</a><br>
<br>
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.<br>
<br>
Hope that helps.<br>
<br>
Mike Sullivan<br>
Institute of High Performance Computing, Singapore<br>
<a href="mailto:michael@ihpc.a-star.edu.sg">michael@ihpc.a-star.edu.sg</a><br>
<a href="http://www.sullivan.sg/" target="_blank">http://www.sullivan.sg/</a><br>
<a href="http://www.ihpc.a-star.edu.sg/" target="_blank">http://www.ihpc.a-star.edu.sg/</a><br>
<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>] On Behalf Of WANG Wei<br>
Sent: Thursday, January 13, 2011 9:47 PM<br>
To: PWSCF Forum<br>
Subject: Re: [Pw_forum] van der Waals density functional<br>
<div class="im"><br>
Dear Giuseppe Mattioli,<br>
<br>
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!<br>
<br>
see QE/Module/funct.f90<br>
! Special cases (dft_shortname):<br>
<br>
! "vdw-df"= "sla+pw+rpb+vdw" = vdW-DF<br>
! "bp" = "b88+p86" = Becke-Perdew grad.corr.<br>
! "pw91" = "pw +ggx+ggc" = PW91 (aka GGA)<br>
! "blyp" = "sla+b88+lyp+blyp" = BLYP<br>
! "pbe" = "sla+pw+pbx+pbc" = PBE<br>
! "revpbe"="sla+pw+rpb+pbc" = revPBE (Zhang-Yang)<br>
! "pbesol"="sla+pw+psx+psc" = PBEsol<br>
! "hcth" = "nox+noc+hcth+hcth" = HCTH/120<br>
! "olyp" = "nox+lyp+optx+blyp" = OLYP<br>
! "tpss" = "sla+pw+meta+meta" = TPSS Meta-GGA<br>
! "wc" = "sla+pw+wcx+pbc" = Wu-Cohen<br>
! "pbe0" = "pb0x+pw+pb0x+pbc" = PBE0<br>
! "hse" = "nox+pw+hse+pbc" = Heyd-Scuseria-Ernzerhof HSE 06<br>
! "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP<br>
!<br>
! References:<br>
! vdW-DF M. Dion et al., PRL 92, 246401 (2004)<br>
<br>
Best,<br>
WANG<br>
<br>
<br>
</div>IHPC Values :: Impact :: Honesty :: Performance :: Co-operation<br>
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