[Pw_forum] Issue with phonon calculation on supercell.
Éric Germaneau
germaneau at gucas.ac.cn
Wed Oct 12 20:11:00 CEST 2011
Dear all,
This seems to be solved by our system administrator.
He just made some space on the storage server.
Éric.
On 10/10/2011 02:55 PM, Éric Germaneau wrote:
> 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 /
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org <mailto: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 <mailto:Pw_forum at pwscf.org>
>>> 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 /
>
>
>
> _______________________________________________
> 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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