[QE-users] Running PHonon w/ images

[James Johns]

Dear Paolo,
  Thanks for pointing that out.  When I attempt to run that example,
however, PHonon crashes with an error message as follows in the output file:


 iter #   1 total cpu time :    19.1 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.326E-06

      iter #   2 total cpu time :    21.1 secs   av.it.:   4.7
      thresh= 1.151E-04 alpha_mix =  0.700 |ddv_scf|^2 =  6.508E-08
     kpoint   1 ibnd   5 solve_e: root not converged        NaN
     kpoint   1 ibnd   5 solve_e: root not converged        NaN
     kpoint   1 ibnd   5 solve_e: root not converged        NaN
     kpoint   2 ibnd   5 solve_e: root not converged        NaN
     kpoint   2 ibnd   5 solve_e: root not converged        NaN
     kpoint   2 ibnd   5 solve_e: root not converged        NaN

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine broyden (1):
     factorization
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


If you have any suggestions as to how I can get the example to work I'm all
ears. I really appreciate all of the help this forum provides.
Best,
James

On Thu, Jan 31, 2019 at 2:28 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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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