[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

Actually the file generated by generate_vdW_kernel_table.x, 
vdW_kernel_table,
must be in the same directory as you pseudo-potentials.


On 03/24/2011 08:24 AM, Alain Allouche wrote:
> 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 
>> <mailto: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:
>>     CCMS, AIBN Building #75,
>>     The University of Queensland
>>     Brisbane, Qld 4072, Australia
>>
>>     Tel:   +61 7 3346 3972
>>     Fax : +61 7 3346 3992
>>     Email: c.sun1 at uq.edu.au <mailto:c.sun1 at uq.edu.au>
>>     Web: http://web.aibn.uq.edu.au/cbn
>>     **************************************************************
>>
>>     ________________________________________
>>     From: Nicola Marzari [nicola.marzari at materials.ox.ac.uk
>>     <mailto: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
>>     <mailto: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 
> <mailto:Alain.Allouche at univ-provence.fr>
>
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-- 
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/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
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