[Pw_forum] Issue with phonon calculation on supercell.

[Éric Germaneau]

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 /
>
>
>
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-- 
/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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