[QE-users] Running PHonon w/ images

[James Johns]

Hi everyone,

  I wanted to run a phonon calculation on a material with 24 heavy atoms,
and so I needed to parallelize it.  I ran it with 4 images and nk=12
(there are 12 total k points in my irreducible BZ).  The calculation seemed
to go okay (ie all 72 modes converged) but nothing was written to the dynG
file.
The output was written to 4 files (1 per image: fname.out, out.1_0,
out.2_0, out.3_0) with the following representations / modes for each of
the images
Image 0
modes 1-17
Image 1
modes 18-35
Image 2
modes 36-53
Image 3
modes 54-72

The 4 images finished at 4 different times, no big surprise, with image #3
finishing last

When Image 3 finished it output the following:

   iter #  19 total cpu time : 60255.8 secs   av.it.:  12.3
      thresh= 2.925E-07 alpha_mix =  0.400 |ddv_scf|^2 =  8.390E-13

     End of self-consistent calculation

     Convergence has been achieved

     Stopping because representation    0 is not done

     PHONON       :    16h18m CPU       18h16m WALL

out.1_0 and out.2_0 said something similar (Stopping because representation
0 is not done)
fname.out (the image 0 file) said stopping because representation 18 is not
done, but it did say self consistency achieved.

My question is if there is enough information somewhere to get the info to
build the dynamical matrix, diagonalize it, and get the mode frequencies
and atomic displacements, or if I am doing something wrong in my
calculations.  Thanks for any help/insight.
James Johns


PHonon input file::
phonons of Mo6Te6 at Gamma as Bulk Metal
 &inputph
  tr2_ph=1.0d-12,
  prefix='Mo6Te6_Xtal_fixed_tight2_snug',
  epsil=.false.,
  outdir='/home/johnsj/jjohns/Mo6Te6',
  fildyn='Mo6Te6.fixed_symm_snug.dynG',
  verbosity='high',
  alpha_mix(1)=0.4,
  max_seconds=86300,
  recover=.true.
 /
0.0 0.0 0.0

-- 
James E. Johns
Assistant Professor
Department of Chemistry
University of Minnesota
207 Pleasant St.
Minneapolis, MN 55455
http://www.chem.umn.edu/groups/johns/index.html
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