[Pw_forum] Issue with phonon calculation on supercell.
Éric Germaneau
germaneau at gucas.ac.cn
Mon Oct 10 20:55:20 CEST 2011
Dear all,
After recompiling QE 4.3.2 with ifort 9.1 and mkl 8.1.1 I got an other
error :
from davcio : error # 99
error while writing to file
This looks so weird to me.
Thank you,
Éric.
On 10/07/2011 12:18 PM, Éric Germaneau wrote:
> 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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>>> Pw_forum mailing list
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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 /
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
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>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>
>>
>> --
>> *Dr. Sanjeev Kumar Gupta*
>> *Post Doctoral Fellow,
>> /(Ministry of New and Renewable Energy/)
>> Department of Physics,
>> Bhavnagar University, Bhavnagar-364 022
>> Gujarat, India*
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://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 /
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://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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