[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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