[Pw_forum] Issue with phonon calculation on supercell.

[Éric Germaneau]

Dear Sanjeev,

Thank you for noticed it.
I've just ask to the administrator the compile it with ifort.
We'll see.

      Éric.

On 10/06/2011 11:49 PM, Sanjeev Gupta wrote:
> 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 
> <mailto: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 /
>>
>>
>>
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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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>
>
>
>
> -- 
> *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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-- 
/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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