[Pw_forum] Issue with phonon calculation on supercell.
Sanjeev Gupta
physics.skgupta at gmail.com
Fri Oct 7 05:49:36 CEST 2011
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>
> 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 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. 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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>
--
*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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