<div dir="ltr"><div dir="ltr">Dear Paolo,<div> 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:</div><div><div> </div><div><br></div><div> iter # 1 total cpu time : 19.1 secs <a href="http://av.it" target="_blank">av.it</a>.: 6.0</div><div> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06</div><div><br></div><div> iter # 2 total cpu time : 21.1 secs <a href="http://av.it" target="_blank">av.it</a>.: 4.7</div><div> thresh= 1.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08</div><div> kpoint 1 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 1 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 1 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 2 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 2 ibnd 5 solve_e: root not converged NaN</div><div> kpoint 2 ibnd 5 solve_e: root not converged NaN</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine broyden (1):</div><div> factorization</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div></div><div><br></div><div>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.</div><div>Best,<br>James</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 31, 2019 at 2:28 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>In PHonon/examples/Image_example/ there is an example showing how to proceed in case of "image" parallelization</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 30, 2019 at 5:00 PM James Johns <<a href="mailto:jjohns@umn.edu" target="_blank">jjohns@umn.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi everyone,</div><div dir="ltr"><br><div> 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. </div><div>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</div><div>Image 0</div><div>modes 1-17</div><div>Image 1</div><div>modes 18-35</div><div>Image 2</div><div>modes 36-53</div><div>Image 3</div><div>modes 54-72</div><div><br></div><div>The 4 images finished at 4 different times, no big surprise, with image #3 finishing last</div><div><br></div><div>When Image 3 finished it output the following:</div><div> <br clear="all"><div><div> <font color="#0000ff">iter # 19 total cpu time : 60255.8 secs <a href="http://av.it" target="_blank">av.it</a>.: 12.3</font></div><div><font color="#0000ff"> thresh= 2.925E-07 alpha_mix = 0.400 |ddv_scf|^2 = 8.390E-13 </font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> End of self-consistent calculation</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> Convergence has been achieved</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> Stopping because representation 0 is not done</font></div><div><font color="#0000ff"><br></font></div><div><font color="#0000ff"> PHONON : 16h18m CPU 18h16m WALL </font></div></div><div><font color="#0000ff"><br></font></div><div><font color="#000000">out.1_0 and out.2_0 said something similar (Stopping because representation 0 is not done)</font></div><div><font color="#000000">fname.out (the image 0 file) said stopping because representation 18 is not done, but it did say self consistency achieved. </font></div><div><font color="#000000"><br></font></div><div><font color="#000000">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.</font></div><div><font color="#000000">James Johns</font></div><div><br></div><div><br></div><div>PHonon input file::</div><div><div>phonons of Mo6Te6 at Gamma as Bulk Metal</div><div> &inputph</div><div> tr2_ph=1.0d-12,</div><div> prefix='Mo6Te6_Xtal_fixed_tight2_snug',</div><div> epsil=.false.,</div><div> outdir='/home/johnsj/jjohns/Mo6Te6',</div><div> fildyn='Mo6Te6.fixed_symm_snug.dynG',</div><div> verbosity='high',</div><div> alpha_mix(1)=0.4,</div><div> max_seconds=86300,</div><div> recover=.true.</div><div> /</div><div>0.0 0.0 0.0</div></div><div><br></div>-- <br><div dir="ltr" class="gmail-m_-2571854397183413454gmail-m_5391752529489281884gmail-m_-4473676521390965764gmail_signature"><div dir="ltr"><div>James E. Johns</div><div>Assistant Professor</div><div>Department of Chemistry</div><div>University of Minnesota</div><div>207 Pleasant St.</div><div>Minneapolis, MN 55455</div><div><a href="http://www.chem.umn.edu/groups/johns/index.html" target="_blank">http://www.chem.umn.edu/groups/johns/index.html</a><br></div></div></div></div></div></div></div>
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