[Pw_forum] Issue with phonon calculation on supercell.
Éric Germaneau
germaneau at gucas.ac.cn
Fri Oct 7 18:18:48 CEST 2011
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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