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 <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, > > ?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 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, > > ?ric. > > -- > * Be the change you wish to see in the world > * ? Mahatma Gandhi ? > > Dr. ?ric 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. ?ric 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 > > -- *Dr. Sanjeev Kumar Gupta* *Post Doctoral Fellow, (Ministry of New and Renewable Energy) Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, India* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111007/78fa3f8e/attachment.htm