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Actually the file generated by generate_vdW_kernel_table.x,
vdW_kernel_table, <br>
must be in the same directory as you pseudo-potentials.<br>
<br>
<br>
On 03/24/2011 08:24 AM, Alain Allouche wrote:
<blockquote
cite="mid:168E4526-95FC-42E0-9A65-72DF4AF524F8@univ-provence.fr"
type="cite">I have exactly the same problem with ifort on my
MacPro and gfortran on my AMD cluster
<div><br>
</div>
<div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> from read_kernel_table : error # 1</div>
<div> No \"vdW_kernel_table\" file could be found</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div>Le 24 mars 11 à 04:47, Mehmet Topsakal a écrit :</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">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
moz-do-not-send="true"
href="mailto:c.sun1@uq.edu.au">c.sun1@uq.edu.au</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt
0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204);
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>
The University of Queensland<br>
Brisbane, Qld 4072, Australia<br>
<br>
Tel: +61 7 3346 3972<br>
Fax : +61 7 3346 3992<br>
Email: <a moz-do-not-send="true"
href="mailto:c.sun1@uq.edu.au">c.sun1@uq.edu.au</a><br>
Web: <a moz-do-not-send="true"
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**************************************************************<br>
<br>
________________________________________<br>
</div>
From: Nicola Marzari [<a moz-do-not-send="true"
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 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 moz-do-not-send="true"
href="mailto:nicola.marzari@materials.ox.ac.uk">nicola.marzari@materials.ox.ac.uk</a>
<a moz-do-not-send="true"
href="http://mml.materials.ox.ac.uk/NM"
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<br>
<br clear="all">
<br>
-- <br>
<br>
Mehmet Topsakal (Ph.D. Student)<br>
UNAM-Institute of Materials Science and Nanotechnology.<br>
Bilkent University. 06800 Bilkent, Ankara/Turkey<br>
Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365<br>
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<div> Dr. Alain ALLOUCHE
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