just run generate_vdW_kernel_table.x executable and wait for vdW_kernel_table file to appear.
On Thu, Mar 24, 2011 at 4:19 AM, Chenghua Sun <c.sun1 at uq.edu.au> wrote: > Dear Nicola, > > Thanks for your reply. I installed the QE4.3a and run a test with > input_dft = 'vdW-DF', but I got the error message below: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_kernel_table : error # 1 > No \"vdW_kernel_table\" file could be found > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > To fix it, should I install the kernel table or add some option with my > compiling? > > Thanks. > > chenghua > ************************************************************ > Chenghua Sun, PhD > Australian Institute for Bioengineering and Nanotechnology > Centre for Computational Molecular Science, Director > The University of Queensland > > Postal Address: > CCMS, AIBN Building #75, > The University of Queensland > Brisbane, Qld 4072, Australia > > Tel: +61 7 3346 3972 > Fax : +61 7 3346 3992 > Email: c.sun1 at uq.edu.au > Web: http://web.aibn.uq.edu.au/cbn > ************************************************************** > > ________________________________________ > From: Nicola Marzari [nicola.marzari at materials.ox.ac.uk] > Sent: Thursday, 24 March 2011 10:03 AM > Cc: Chenghua Sun; PWSCF Forum > Subject: Re: [Pw_forum] graphite cell optimization failed > > On 3/23/11 11:51 PM, Chenghua Sun wrote: > > Deal All, > > > > I didn't try QE4.3a yet, but I am wondering what is the theory basis for > the first-principle vdW-DFT by 'vdW-DF' in QE 4.3a. > > See "physical review" papers from Dion/Thonhauser/Langreth/Langreth > > Any improvement compared with semiempirical vdW scheme? In additional, > is it applicable for all elements? > > I think so, but do not have extensive data. yes, it depends on the > charge density, not on the elements. > > nicola > > ---------------------------------------------------------------------- > Prof Nicola Marzari Department of Materials University of Oxford > Chair of Materials Modelling Director, Materials Modelling Laboratory > nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Mehmet Topsakal (Ph.D. Student) UNAM-Institute of Materials Science and Nanotechnology. Bilkent University. 06800 Bilkent, Ankara/Turkey Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 http://www.researcherid.com/rid/A-5015-2010 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110324/768e3155/attachment.htm