[Pw_forum] Phonon branch enumeration

Thanks for the recommendation. I have performed the calculation with the iverbosity set to 1. It will take me a while to parse it and understand the output, but if I can figure out the relationships, I will attempt to code the ordering into the application. Cheers Jeff Mullen North Carolina State

[Pw_forum] dipole moment calculation

Dear Zhang, > I tried a test calculation of the dipole moment of water. The water molecule > is put into a 20 a.u. ^3 box. The relevant setting are > > lelfield = .true. > efield = 0.01 > > In the output file, it reports > > Electronic Dipole per cell (a.u.) -1.921145549061207 > Ionic D

[Pw_forum] "charge is wrong" error

Aihua Zhang wrote: > Is there any work-around now? Parallel execution is indispensable for > large systems. you can follow progress (if any) on this issue here: http://qe-forge.org/tracker/index.php?func=detail&aid=6&group_id=10&atid=133 P. -- Paolo Giannozzi, Democritos and University of Udin

[Pw_forum] Problem with dynamical matrix file.

MATEUS JOS? FERNANDES MARTINS wrote: > But I did a test with a system less and with variable nat_todo enabled. > Really, he does not write the frequencies in the output of ph.x, but the > output of the frequency dynmat.x writes. > Only for this calculation that the error is appearing. then veri

[Pw_forum] timing vs QE version vs pools

Giovanni Cantele wrote: > Can it be due to wrong settings of my cluster? there is no evidence that anything is wrong in your clusters (or more wrong than in the average cluster). I don't see any reason why the new version should be slower than the old one. I never noticed what you report. Not th

[Pw_forum] timing vs QE version vs pools

>> - it seems that QE 3.2.3 always performs a little bit better than >> 4.0.4, >> any hint on what (if any) is wrong in what I'm doing? > > assuming that the two versions are compiled with the same options > and libraries: please check where the difference come from, in the > cpu time report at t

[Pw_forum] dipole moment calculation

Aihua Zhang wrote: > Dear Giovanni, > > Thank you for the reply! I have used lelfield option, and you used > telfield. The documentation for telfield (saw_tooth potential) in > input_pw.html seems different from README (modern theroy of > polarizaiton) in example30. What's the difference between

[Pw_forum] question about electron phonon calculation

Gabriele, Sorry for my ignorance of developer's fast tempo. I asked a question about q-point parallization in using ph.x nearly one year ago, and got the following answer: http://www.democritos.it/pipermail/pw_forum/2008-April/008667.html It seems things change faster. Thnaks for the effort. H

[Pw_forum] Use of pool

Axel and list-users, I'm terribly sorry for my delayed response. I personally want to thank Axel for his thorough investigation, to-the-point analysis and detailed report, every bit of experience will benefit us a lot in our future life in computation. As I said, the test maching I used is an AM

[Pw_forum] Phonon branch enumeration

On Tue, 2009-03-10 at 07:13 -0400, Jeffrey Mullen wrote: > Emine, > > I am interested in extracting the matrix elements of the interaction > from elphon.f90, which is simple enough to do, however, > the question has come up that we do not know from this portion of the > code what the order of the

[Pw_forum] Phonon branch enumeration

Jeffrey Mullen wrote: > I cannot see (from the code) if omega(2-3) is Representation 1 > or Representation 4. none of the above: it is a combination of the two P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] A method on defining a based-centered monoclinic cell

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[Pw_forum] question about electron phonon calculation

Huiqun Zhou wrote: > Gabriele, > > Sorry for my ignorance of developer's fast tempo. I asked a question about > q-point parallization in using ph.x nearly one year ago, and got the > following > answer: > > http://www.democritos.it/pipermail/pw_forum/2008-April/008667.html > > It seems things

[Pw_forum] Problem with dynamical matrix file.

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[Pw_forum] Phonon branch enumeration

Emine, I am interested in extracting the matrix elements of the interaction from elphon.f90, which is simple enough to do, however, the question has come up that we do not know from this portion of the code what the order of the modes are in this array in a general way. For instance, I cannot se

[Pw_forum] Phonon branch enumeration

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[Pw_forum] wrong record length

Dear Axel, Lex and Paolo, Sorry for the late answer. Thanks again for all your help. If someone meets the same problem, here is the solution. Unfortunately the easiest way didn't work (just outcommenting the test for negative unf_recl) and declaring unf_recl as integer*8 didn't help either. Howeve