Actually the file generated by generate_vdW_kernel_table.x, vdW_kernel_table, must be in the same directory as you pseudo-potentials.
On 03/24/2011 08:24 AM, Alain Allouche wrote: > I have exactly the same problem with ifort on my MacPro and gfortran > on my AMD cluster > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_kernel_table : error # 1 > No \"vdW_kernel_table\" file could be found > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > Le 24 mars 11 ? 04:47, Mehmet Topsakal a ?crit : > >> 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 >> <mailto: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 <mailto:c.sun1 at uq.edu.au> >> Web: http://web.aibn.uq.edu.au/cbn >> ************************************************************** >> >> ________________________________________ >> From: Nicola Marzari [nicola.marzari at materials.ox.ac.uk >> <mailto: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 >> <mailto:nicola.marzari at materials.ox.ac.uk> >> http://mml.materials.ox.ac.uk/NM >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto: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 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >> http://www.democritos.it/mailman/listinfo/pw_forum > > Dr. Alain ALLOUCHE > Physique des Interactions Ioniques et Moleculaires > CNRS / Universite de Provence > Campus Saint Jerome Service 242 > Avenue de l'Escadrille Normandie-Niemen > 13397 Marseille Cedex 20 - France > Tel : +33 (0) 4 91 28 85 76 > Mobile:+33 681 84 80 66 > Fax : +33 491.28.89.05 > email: Alain.Allouche at univ-provence.fr > <mailto:Alain.Allouche at univ-provence.fr> > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China /Please consider the environment before printing this email. Consid?rez svp l'environnement avant d'imprimer cet email. / -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110324/ab9d0a31/attachment-0001.htm
