just run generate_vdW_kernel_table.x executable and wait for <meta charset="utf-8">vdW_kernel_table file to appear.<div><br><br><div class="gmail_quote">On Thu, Mar 24, 2011 at 4:19 AM, Chenghua Sun <span dir="ltr"><<a href="mailto:c.sun1@uq.edu.au">c.sun1@uq.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear Nicola,<br>
<br>
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:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from read_kernel_table : error # 1<br>
No \"vdW_kernel_table\" file could be found<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
<br>
To fix it, should I install the kernel table or add some option with my compiling?<br>
<br>
Thanks.<br>
<div class="im"><br>
chenghua<br>
************************************************************<br>
Chenghua Sun, PhD<br>
Australian Institute for Bioengineering and Nanotechnology<br>
Centre for Computational Molecular Science, Director<br>
The University of Queensland<br>
<br>
Postal Address:<br>
CCMS, AIBN Building #75,<br>
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<br>
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Email: <a href="mailto:c.sun1@uq.edu.au">c.sun1@uq.edu.au</a><br>
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**************************************************************<br>
<br>
________________________________________<br>
</div>From: Nicola Marzari [<a href="mailto:nicola.marzari@materials.ox.ac.uk">nicola.marzari@materials.ox.ac.uk</a>]<br>
Sent: Thursday, 24 March 2011 10:03 AM<br>
Cc: Chenghua Sun; PWSCF Forum<br>
<div class="im">Subject: Re: [Pw_forum] graphite cell optimization failed<br>
<br>
</div><div><div></div><div class="h5">On 3/23/11 11:51 PM, Chenghua Sun wrote:<br>
> Deal All,<br>
><br>
> 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.<br>
<br>
See "physical review" papers from Dion/Thonhauser/Langreth/Langreth<br>
<br>
Any improvement compared with semiempirical vdW scheme? In additional,<br>
is it applicable for all elements?<br>
<br>
I think so, but do not have extensive data. yes, it depends on the<br>
charge density, not on the elements.<br>
<br>
nicola<br>
<br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari Department of Materials University of Oxford<br>
Chair of Materials Modelling Director, Materials Modelling Laboratory<br>
<a href="mailto:nicola.marzari@materials.ox.ac.uk">nicola.marzari@materials.ox.ac.uk</a> <a href="http://mml.materials.ox.ac.uk/NM" target="_blank">http://mml.materials.ox.ac.uk/NM</a><br>
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