[Pw_forum] graphite cell optimization failed

[Chenghua Sun]

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
 
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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