[Pw_forum] Issue with phonon calculation on supercell.

[Sanjeev Gupta]

Dear Éric Germaneau

Please follow the recent link of  "problem in vc-relax", there is something
same problem (If i understood correctly), Prof. Paolo Giannozzi suggested
that, this is Gfortran problem.

Thanks

Sanjeev


2011/10/7 Éric Germaneau <germaneau at gucas.ac.cn>

>  Dear all,
>
> Can someone tell me the meaning of the error
>
>      from calbec : error #         1
>       size mismatch
>
> when running ph.x.
>
> Thank you,
>
>                               Éric.
>
>
> On 10/05/2011 08:45 AM, Éric Germaneau wrote:
>
> Dear all,
>
> I'm attempting to compute phonon at gamma point of a 2x2x2 crystal
> structure but I get the error bellow :
>
> *.....*
>      Atomic displacements:
>      There are 192 irreducible representations
>
>      Representation     1      1 modes - To be done
>
>      Representation     2      1 modes - To be done
> *....*
>      Representation   191      1 modes - To be done
>
>      Representation   192      1 modes - To be done
>
>
>      Alpha used in Ewald sum =   2.8000
>      PHONON       : 51m 2.98s CPU    51m13.49s WALL
>
>
>      Electric Fields Calculation
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from calbec : error #         1
>      size mismatch
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
>
> Here is my input
>
> phonons
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='S007__086_B4N4.vcrelax.vcrelax_2x2x2',
>   epsil=.true.,
>   amass(1)=10.811000,
>   amass(2)=14.006700,
>     outdir='./SCF_PH',
>     fildyn='S007__086_B4N4.vcrelax.vcrelax_2x2x2.dynG',
>    /
>   0.0 0.0 0.0
>
> What sounds weird to me is that I don't have any problem when I perform the
> same calculation on the unit cell, I mean the 1x1x1 structure.
> Before running ph.x I do a regular scf calculation at gamma point only
> which ends normally:
>
> K_POINTS automatic
> 1 1 1   0 0 0
>
> I generate my supercell from the optimized unit cell and do not optimized
> it again due to time consuming.
> I don't have much experience in phonon calculations so any hits are
> welcome.
> Thank you,
>
>                   Éric.
>
> --
>  * Be the change you wish to see in the world
> *  — Mahatma Gandhi —
>
> Dr. Éric Germaneau<http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>
>
> Graduate University of Chinese Academy of Sciences
> College of Physical Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
>  * Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html *
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
> --
>  * Be the change you wish to see in the world
> *  — Mahatma Gandhi —
>
> Dr. Éric Germaneau<http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>
>
> Graduate University of Chinese Academy of Sciences
> College of Physical Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
>  * Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html *
>
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>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
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