[QE-users] Running PHonon w/ images

[Paolo Giannozzi]

In PHonon/examples/Image_example/ there is an example showing how to
proceed in case of "image" parallelization

Paolo

On Wed, Jan 30, 2019 at 5:00 PM James Johns <jjohns at umn.edu> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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