[Pw_forum] graphite cell optimization failed

[Mehmet Topsakal]

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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> **************************************************************
>
> ________________________________________
> 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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