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 <[email protected]> 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 > [email protected] > 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
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