[Pw_forum] Issue with phonon calculation on supercell.

2011-10-12 Thread Éric Germaneau 
Dear all,

This seems to be solved by our system administrator.
He just made some space on the storage server.

  ?ric.

On 10/10/2011 02:55 PM, ?ric 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,
>
>?ric.
>
> On 10/07/2011 12:18 PM, ?ric Germaneau wrote:
>> Dear Sanjeev,
>>
>> Thank you for noticed it.
>> I've just ask to the administrator the compile it with ifort.
>> We'll see.
>>
>>  ?ric.
>>
>> On 10/06/2011 11:49 PM, Sanjeev Gupta wrote:
>>> Dear ?ric 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 ?ric Germaneau >> >
>>>
>>> Dear all,
>>>
>>> Can someone tell me the meaning of the error
>>>
>>>  from calbec : error # 1
>>>  size mismatch
>>>
>>> when running ph.x.
>>>
>>> Thank you,
>>>
>>>   ?ric.
>>>
>>>
>>> On 10/05/2011 08:45 AM, ?ric 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 CPU51m13.49s 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,

   ?ric.

 -- 
 /Be the change you wish to see in the world
 / --- Mahatma Gandhi ---

 Dr. ?ric Germaneau
 

 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. ?ric Germaneau
>>> 
>>>
>>> Graduate University of Chinese Academy of Sciences
>>> College of Physical Sciences
>>> Yuquan Road 19A
>>> Beijing 100049
>

[Pw_forum] Issue with phonon calculation on supercell.

2011-10-10 Thread Éric Germaneau 
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,

?ric.

On 10/07/2011 12:18 PM, ?ric Germaneau wrote:
> Dear Sanjeev,
>
> Thank you for noticed it.
> I've just ask to the administrator the compile it with ifort.
> We'll see.
>
>  ?ric.
>
> On 10/06/2011 11:49 PM, Sanjeev Gupta wrote:
>> Dear ?ric 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 ?ric Germaneau > >
>>
>> Dear all,
>>
>> Can someone tell me the meaning of the error
>>
>>  from calbec : error # 1
>>  size mismatch
>>
>> when running ph.x.
>>
>> Thank you,
>>
>>   ?ric.
>>
>>
>> On 10/05/2011 08:45 AM, ?ric 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 CPU51m13.49s 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,
>>>
>>>   ?ric.
>>>
>>> -- 
>>> /Be the change you wish to see in the world
>>> / --- Mahatma Gandhi ---
>>>
>>> Dr. ?ric Germaneau
>>> 
>>>
>>> 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. ?ric Germaneau
>> 
>>
>> 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/m

[Pw_forum] Issue with phonon calculation on supercell.

2011-10-07 Thread Éric Germaneau 
Dear Sanjeev,

Thank you for noticed it.
I've just ask to the administrator the compile it with ifort.
We'll see.

  ?ric.

On 10/06/2011 11:49 PM, Sanjeev Gupta wrote:
> Dear ?ric 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 ?ric Germaneau  >
>
> Dear all,
>
> Can someone tell me the meaning of the error
>
>  from calbec : error # 1
>  size mismatch
>
> when running ph.x.
>
> Thank you,
>
>   ?ric.
>
>
> On 10/05/2011 08:45 AM, ?ric 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 CPU51m13.49s 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,
>>
>>   ?ric.
>>
>> -- 
>> /Be the change you wish to see in the world
>> / --- Mahatma Gandhi ---
>>
>> Dr. ?ric Germaneau
>> 
>>
>> 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. ?ric Germaneau
> 
>
> 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
>
>
>
>
> -- 
> *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 --

[Pw_forum] Issue with phonon calculation on supercell.

2011-10-07 Thread Éric Germaneau 
Dear all,

Can someone tell me the meaning of the error

  from calbec : error # 1
  size mismatch

when running ph.x.

Thank you,

   ?ric.

On 10/05/2011 08:45 AM, ?ric 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 CPU51m13.49s 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,
>
>   ?ric.
>
> -- 
> /Be the change you wish to see in the world
> / --- Mahatma Gandhi ---
>
> Dr. ?ric Germaneau 
> 
>
> 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. ?ric Germaneau 


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] Issue with phonon calculation on supercell.

2011-10-07 Thread Sanjeev Gupta 
Dear ?ric 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 ?ric Germaneau 

>  Dear all,
>
> Can someone tell me the meaning of the error
>
>  from calbec : error # 1
>   size mismatch
>
> when running ph.x.
>
> Thank you,
>
>   ?ric.
>
>
> On 10/05/2011 08:45 AM, ?ric 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 CPU51m13.49s 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,
>
>   ?ric.
>
> --
>  * Be the change you wish to see in the world
> *  ? Mahatma Gandhi ?
>
> Dr. ?ric Germaneau
>
> 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 listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
> --
>  * Be the change you wish to see in the world
> *  ? Mahatma Gandhi ?
>
> Dr. ?ric Germaneau
>
> 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
>
>


-- 
*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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[Pw_forum] Issue with phonon calculation on supercell.

2011-10-05 Thread Éric Germaneau 
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 CPU51m13.49s 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,

   ?ric.

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau 


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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