[Pw_forum] problems with pp.x for parallel processing

On Oct 7, 2011, at 22:29 , Natalia Pavlenko wrote: > It does not work, unfortunately. please provide an example that can be run in a reasonable amount of time P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558

[Pw_forum] working neb example

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[Pw_forum] problems with pp.x for parallel processing

On Oct 7, 2011, at 18:19 , Natalia Pavlenko wrote: > I am trying to calculate charge density plots using pp.x for 8 > parallel > processors. The scf and nscf calculations are successfully finished. > With pp.x, I receive the following warning after the CRASH: you didn't try to run on a diferen

[Pw_forum] input and output of average.x

On Oct 7, 2011, at 18:48 , mashiat alaaii wrote: > I was wondering if the input and output of average.x are described > somewhere. simple codes that do not seem to have separate documentation are documented (sort of) in the header of the fortran file. See the header of PP/average.f90 P. --- P

[Pw_forum] Problem with Raman and Infrared Active Modes

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[Pw_forum] Problem with Raman and Infrared Active Modes

On Fri, 2011-10-07 at 16:33 +0200, Stefano Baroni wrote: > Dear Hasan, > > > > Actually, being R (or IR) active of acoustic modes arouses > > suspicion about calculation. > > > I do not know how the IR/Raman character of lattice vibrations is > assigned in QE (Andrea Dal Corso may want to com

[Pw_forum] Problem with Raman and Infrared Active Modes

0 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachmen

[Pw_forum] Problem with Raman and Infrared Active Modes

In C3v symmetry the A1 and E modes are both IR and Raman active. The A2 modes are inactive in both techniques. See e.g. http://www.webqc.org/printable-symmetrypointgroup-ct-c3v.html x,y,z are IR active, and x2+y2,xy,etc are Raman active Cheers, Martin Andersson, university of Copenhagen On 10/

[Pw_forum] Problem with Raman and Infrared Active Modes

ttp://www.bilkent.edu.tr/~shasan/ http://www.researcherid.com/rid/G-4747-2010 ##* -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111007/9cac5e4d/attachment.htm

[Pw_forum] Problem with Raman and Infrared Active Modes

On Fri, 2011-10-07 at 15:54 +0300, HASAN SAHIN wrote: > According to this, my system has a symmetry. it has no inversion symmetry. If I remember correctly, in systems having inversion symmetry, modes are either IR- or Raman-active but not both. Do you have any evidence that some of the modes in

[Pw_forum] xspectra - spin polarization and core-hole delocalization

with xspectra? I could imagine that one might use a half core-hole PP at both sites instead of a full core-hole at one site. Thanks in advance. Max Radin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/201

[Pw_forum] problem in xspectra calculations

On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote: > 'Could not find the element C in the table of K edge energies!' it should be a compiler weirdness. Try to replace in xspectra.f90 e_1s=mygetK(upf(xiabs)%psd)) with e_1s=mygetK(trim(adjustl(upf(xiabs)%psd))) P. -- Paolo Giannozzi, IO

[Pw_forum] Problem with Raman and Infrared Active Modes

On Fri, 2011-10-07 at 12:15 +0300, HASAN SAHIN wrote: > all the modes (including acoustics) are both Raman and > Infrared active. Being both R+IR active of all modes > seems unphysical. if there is no symmetry, all modes are both Raman- and IR-active P. -- Paolo Giannozzi, IOM-Democritos and

[Pw_forum] problems with pp.x for parallel processing

_ >Pw_forum?mailing?list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -Inline Attachment Follows- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111007/96f061c7/attachment.htm

[Pw_forum] input and output of average.x

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[Pw_forum] Issue with phonon calculation on supercell.

tos.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. ?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 / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111007/96b8dc21/attachment-0001.htm

[Pw_forum] Problem with Raman and Infrared Active Modes

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[Pw_forum] Issue with phonon calculation on supercell.

/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 / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111007/890e21b5/attachment-0001.htm

[Pw_forum] problems with pp.x for parallel processing

I tried two different possibilities: first, I used the same number of pools ("-npool 2") in nscf and in pp.x. In this case I received the message: - from local_dos : error # 1 problems with xk_pool -- Second, I tried to run pp.x without setting the option n

[Pw_forum] working neb example

Folks, could someone pls post a working (simple yet non-trivial) neb example with output. Thx a lot.! H.

[Pw_forum] Issue with phonon calculation on supercell.

sophy/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

[Pw_forum] problems with pp.x for parallel processing

Dear users, I am trying to calculate charge density plots using pp.x for 8 parallel processors. The scf and nscf calculations are successfully finished. With pp.x, I receive the following warning after the CRASH: - task # 0 from local_dos : error # 1 pro