[Pw_forum] graphite cell optimization failed
Alain Allouche
alain.allouche at univ-provence.fr
Thu Mar 24 13:24:27 CET 2011
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 à 04:47, Mehmet Topsakal a écrit :
> 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:
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>
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> **************************************************************
>
> ________________________________________
> 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
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>
>
> --
>
> 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
>
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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
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