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 > > > IHPC Values :: Impact :: Honesty :: Performance :: Co-operation > This email is confidential and may be privileged. If you are not the intended > recipient, please delete it and notify us immediately. Please do not copy or > use it for any purpose, or disclose its contents to any other person. Thank > you. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Jos? C. Conesa Instituto de Cat?lisis y Petroleoqu?mica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid, Spain Tel. +34-915854766
