Dear Giuseppe, Thanks for your email. Although, I finished my calculations successfully by .london. flag, I wanted to ask if input=dft="vdw-df" does the same thing?
Best Regards, Vikas On Thu, Jun 23, 2011 at 5:52 AM, Giuseppe Mattioli < giuseppe.mattioli at mlib.ism.cnr.it> wrote: > > Dear Vikas > You can also use the ab-initio implementation of vdW forces by switching on > the input_dft="vdw-df" flag. > HTH > Giuseppe > > > On Tuesday 21 June 2011 16:40:02 Vikas Varshney wrote: > > Dear All, > > > > I am trying to relax my WS2 unit cell structure using vc-relax (using PBE > > pps) and I want to include disperson corrections to it. So, I tried using > > the london flag = .true. However, on starting my job I got an error > > > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >%%% from init_london : error # 1 > > atom W not found > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >%%% > > > > After going through mm_dispersion.f90, I found that the vdw_radius and > c_6 > > parameters are given for first 54 atoms only (which corresponds to first > 5 > > periods of periodic table). Tungsten (W), with atomic number of 74 is in > > 6th period. > > > > I emailed Prof. Stefan Grimme (author of the references that are > mentioned > > in mm_dispersion.f90) if anything was further pursued. He replied > > mentioning that they have approached this problem further and referred me > > to his website, > > > > http://toc.uni-muenster.de/DFTD3/ > > > > and told me that this has already been implemented into major QM codes. > > > > Mentioning that, I have few questions. > > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. > > 2. Are there any other ways to incorporate dispersion interactions in > > calculations in DFT. > > > > Currently, I am running my simulations on 4.2 version of the code that I > > downloaded few months ago. I would high appreciate your insights in how > > should I go about solving this problem regarding dispersion interactions > in > > Tungsten. > > > > Looking forward for a positive reply. > > > > Best Regards, > > > > Vikas Varshney, > > Computational Materials Scientist, > > Wright-Patterson Air Force Base, Dayton-OH (USA). > > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110624/23ea7bda/attachment.htm
