[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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>>
>>     -- 
>>     /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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>>
>>
>>
>>
>> -- 
>> *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 /
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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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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