<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><br class=""><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">Le 28 août 2022 à 17:29, Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr" class="">lorenzo.paulatto@cnrs.fr</a>> a écrit :</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" class="">
  
  <div class=""><p class="">It seems to converge just fine on my desktop pc.</p><div class=""><br class=""></div></div></div></blockquote><div><br class=""></div>All right, it could be that Irene Rome is doing wrong…</div><div><br class=""><blockquote type="cite" class=""><div class=""><div class=""><p class="">I see that your outdir starts with /ccc, are you by any chance
      running on the CEA Irene Rome AMD machine?</p><div class=""><br class=""></div></div></div></blockquote><div><br class=""></div>Yes. I also have been struggling a lot to make QE 6.x and 7.x work on Irene Rome, but it seems now to run without erratic/random crashes as I compiled it with intelMPI. One thing I did is changing -O3 optimization to -O2 one in the make.inc file. Anyhow, openMPI is definitely not working with QE on Irene, I don’t know the reason. </div><div><br class=""></div><div>Yet, if you tell me that the job runs fine on your PC, then perhaps Irene Rome is still doing weird things…</div><div><br class=""></div><div><blockquote type="cite" class=""><div class=""><div class=""><p class="">I had all kind of random bad results on it, compiling with eithe
      ifort or nvfort (gfortranwithout mkl was fine but slow), to the
      point that I just gave and only use Idris since.</p><div class=""><br class=""></div></div></div></blockquote><div><br class=""></div>I see, so I shall move to other machines, then.</div><div><br class=""></div><div>Thank you for your help and time,</div><div>Best</div><div>Pascal</div><div><br class=""><blockquote type="cite" class=""><div class=""><p class="">hth<br class="">
    </p>
    <div class="moz-cite-prefix">On 28/08/2022 16:06, pboulet wrote:<br class="">
    </div>
    <blockquote type="cite" cite="mid:3A68B79C-4E53-42A7-9B4B-AEE145DE2471@univ-amu.fr" class="">
      
      Bonjour Lorenzo,
      <div class=""><br class="">
      </div>
      <div class="">Thank you for your help. </div>
      <div class="">The problem appears right at q-point #2 and
        representation #1.</div>
      <div class=""><br class="">
      </div>
      <div class="">I have put an archive of the most important files at
        this address (that hopefully help to reproduce/restart the
        calculations):</div>
      <div class=""><a href="https://filesender.renater.fr/?s=download&token=759fb88f-1374-4029-bcb4-73d7c23d7975" class="" moz-do-not-send="true">https://filesender.renater.fr/?s=download&token=759fb88f-1374-4029-bcb4-73d7c23d7975</a></div>
      <div class=""><br class="">
      </div>
      <div class="">Here is also a more detailed summary of the output
        file from ph.x.</div>
      <div class=""><br class="">
      </div>
      <div class="">At the beginning of the output:</div>
      <div class="">>>>>> </div>
      <div class="">
        <div class="">     Reading input from <a href="http://mg2si.in/" class="" moz-do-not-send="true">Mg2Si.in</a></div>
        <div class=""><br class="">
        </div>
        <div class="">     Reading xml data from directory:</div>
        <div class=""><br class="">
        </div>
        <div class="">     ./Mg2Si.save/</div>
        <div class=""><br class="">
        </div>
        <div class="">     IMPORTANT: XC functional enforced from input
          :</div>
        <div class="">     Exchange-correlation= PBE</div>
        <div class="">                           (   1   4   3   4   0  
          0   0)</div>
        <div class="">     Any further DFT definition will be discarded</div>
        <div class="">     Please, verify this is what you really want</div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
        </div>
        <div class="">     Parallelization info</div>
        <div class="">     --------------------</div>
        <div class="">     sticks:   dense  smooth     PW     G-vecs:  
           dense   smooth      PW</div>
        <div class="">     Min          41      41     12              
            1225     1225     192</div>
        <div class="">     Max          42      42     13              
            1229     1229     195</div>
        <div class="">     Sum        1993    1993    583              
           58887    58887    9257</div>
        <div class=""><br class="">
        </div>
        <div class="">     Using Slab Decomposition</div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
        </div>
        <div class="">     negative rho (up, down):  1.928E+00 0.000E+00</div>
        <div class="">     Reading collected, re-writing distributed
          wavefunctions</div>
      </div>
      <div class=""><br class="">
      </div>
      <div class="">
        <div class="">     Saving dvscf to file. Distribute only q
          points, not irreducible represetations.</div>
        <div class="">        7 /   8 q-points for this run, from  2 to
           8:</div>
        <div class="">       N       xq(1)         xq(2)         xq(3)</div>
        <div class="">       1   0.000000000   0.000000000   0.000000000</div>
        <div class="">       2  -0.250000000   0.250000000  -0.250000000</div>
        <div class="">       3   0.500000000  -0.500000000   0.500000000</div>
        <div class="">       4   0.000000000   0.500000000   0.000000000</div>
        <div class="">       5   0.750000000  -0.250000000   0.750000000</div>
        <div class="">       6   0.500000000   0.000000000   0.500000000</div>
        <div class="">       7   0.000000000  -1.000000000   0.000000000</div>
        <div class="">       8  -0.500000000  -1.000000000   0.000000000</div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
        </div>
        <div class="">     Calculation of q =   -0.2500000   0.2500000
           -0.2500000</div>
        <div class=""><br class="">
        </div>
        <div class="">     Bands found: reading from ./_ph0/Mg2Si.q_2/</div>
        <div class=""><br class="">
        </div>
        <div class="">     Reading xml data from directory:</div>
        <div class=""><br class="">
        </div>
        <div class="">     ./_ph0/Mg2Si.q_2/Mg2Si.save/</div>
        <div class="">     Message from routine qexsd_readschema :</div>
        <div class="">     input info not found or not readable in xml
          file</div>
        <div class=""><br class="">
        </div>
        <div class="">     IMPORTANT: XC functional enforced from input
          :</div>
        <div class="">     Exchange-correlation= PBE</div>
        <div class="">                           (   1   4   3   4   0  
          0   0)</div>
        <div class="">     Any further DFT definition will be discarded</div>
        <div class="">     Please, verify this is what you really want</div>
        <div class=""><br class="">
        </div>
        <div class=""><<<<<<<<<<</div>
        <div class=""><br class="">
        </div>
        <div class="">Later in the output, that’s the q-point #2, where
          ph.x fails:</div>
        <div class="">>>>>></div>
        <div class="">
          <div class="">    Computing dynamical matrix for</div>
          <div class="">                    q = (  -0.2500000  
            0.2500000  -0.2500000 )</div>
          <div class=""><br class="">
          </div>
          <div class="">      6 Sym.Ops. (no q -> -q+G )</div>
        </div>
        <div class=""><<<<<</div>
        <div class=""><br class="">
        </div>
        <div class="">Then, note that there is a lot of k-points for
          this q-point…</div>
        <div class="">>>>>>>>></div>
        <div class="">
          <div class="">     G cutoff = 1468.0362  (   1226 G-vectors)  
              FFT grid: ( 60, 60, 60)</div>
          <div class="">     number of k points=   816</div>
        </div>
        <div class=""><<<<<<<<</div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
        </div>
        <div class="">For the representations:</div>
        <div class=""><br class="">
        </div>
        <div class="">>>>>>>>></div>
        <div class="">
          <div class="">     Representation     1      1 modes -  To be
            done</div>
          <div class="">     Irreps are as follows:</div>
          <div class=""><br class="">
          </div>
          <div class="">                     mode #   1</div>
          <div class="">                     (  -0.57735   0.00000   )</div>
          <div class="">                     (   0.57735  -0.00000   )</div>
          <div class="">                     (  -0.57735  -0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class=""><br class="">
          </div>
          <div class="">     Representation     2      2 modes -  To be
            done</div>
          <div class="">     Irreps are as follows:</div>
          <div class=""><br class="">
          </div>
          <div class="">           mode #   2                          
            mode #   3</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (  -0.09481   0.00000   )          
             (  -0.81097   0.00000   )</div>
          <div class="">           (   0.65492   0.00000   )          
             (  -0.48760  -0.00000   )</div>
          <div class="">           (   0.74973   0.00000   )          
             (   0.32338   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class=""><br class="">
          </div>
          <div class="">     Representation     3      1 modes -  To be
            done</div>
          <div class="">     Irreps are as follows:</div>
        </div>
        <div class=""><br class="">
        </div>
        <div class="">
          <div class="">                     mode #   4</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (  -0.57735   0.00000   )</div>
          <div class="">                     (   0.57735   0.00000   )</div>
          <div class="">                     (  -0.57735  -0.00000   )</div>
          <div class=""><br class="">
          </div>
          <div class="">     Representation     4      2 modes -  To be
            done</div>
          <div class="">     Irreps are as follows:</div>
          <div class=""><br class="">
          </div>
          <div class="">           mode #   5                          
            mode #   6</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (  -0.53501   0.00000   )          
             (  -0.61679   0.00000   )</div>
          <div class="">           (  -0.31285   0.53223   )          
             (  -0.26906  -0.46166   )</div>
          <div class="">           (   0.22215   0.53223   )          
             (   0.34773  -0.46166   )</div>
          <div class=""><br class="">
          </div>
          <div class="">     Representation     5      1 modes -  To be
            done</div>
          <div class="">     Irreps are as follows:</div>
          <div class=""><br class="">
          </div>
          <div class="">                     mode #   7</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (  -0.57735   0.00000   )</div>
          <div class="">                     (   0.57735   0.00000   )</div>
          <div class="">                     (  -0.57735  -0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
          <div class="">                     (   0.00000   0.00000   )</div>
        </div>
        <div class=""><br class="">
        </div>
        <div class="">
          <div class="">     Representation     6      2 modes -  To be
            done</div>
          <div class="">     Irreps are as follows:</div>
          <div class=""><br class="">
          </div>
          <div class="">           mode #   8                          
            mode #   9</div>
          <div class="">           (  -0.40825   0.00000   )          
             (  -0.70711   0.00000   )</div>
          <div class="">           (  -0.81648   0.00399   )          
             (  -0.00001  -0.00230   )</div>
          <div class="">           (  -0.40824   0.00399   )          
             (   0.70710  -0.00230   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class="">           (   0.00000   0.00000   )          
             (   0.00000   0.00000   )</div>
          <div class=""><br class="">
          </div>
          <div class=""><br class="">
          </div>
          <div class="">     PHONON       :      7.65s CPU     11.31s
            WALL</div>
          <div class=""><br class="">
          </div>
          <div class=""><br class="">
          </div>
          <div class=""><br class="">
          </div>
          <div class="">     Representation #   1 mode #   1</div>
          <div class=""><br class="">
          </div>
          <div class="">     Self-consistent Calculation</div>
          <div class="">     kpoint   5 sternheimer_kernel: root not
            converged, thresh <  2.227E+03</div>
          <div class="">     kpoint   6 sternheimer_kernel: root not
            converged, thresh <  1.393E+11</div>
          <div class="">     kpoint  13 sternheimer_kernel: root not
            converged, thresh <  1.425E+04</div>
          <div class="">     kpoint  14 sternheimer_kernel: root not
            converged, thresh <  1.223E+11</div>
          <div class="">     kpoint  21 sternheimer_kernel: root not
            converged, thresh <  1.368E+10</div>
        </div>
        <div class="">…</div>
        <div class="">
          <div class="">     kpoint 198 sternheimer_kernel: root not
            converged, thresh <  2.098E+11</div>
          <div class="">     kpoint 200 sternheimer_kernel: root not
            converged, thresh <  4.597E+03</div>
          <div class="">     kpoint 203 sternheimer_kernel: root not
            converged, thresh <  3.231E+11</div>
          <div class=""><br class="">
          </div>
          <div class="">      iter #  17 total cpu time :    77.1 secs  
            <a href="http://av.it/" class="" moz-do-not-send="true">av.it</a>.:
             35.1</div>
          <div class="">      thresh= 1.000E-02 alpha_mix =  0.100
            |ddv_scf|^2 =  2.286E+37</div>
          <div class="">     kpoint   5 sternheimer_kernel: root not
            converged, thresh <  7.024E-01</div>
          <div class="">     kpoint   6 sternheimer_kernel: root not
            converged, thresh <  5.781E+13</div>
          <div class="">     kpoint   7 sternheimer_kernel: root not
            converged, thresh <  2.895E+07</div>
          <div class="">     kpoint  12 sternheimer_kernel: root not
            converged, thresh <  3.097E+06</div>
        </div>
        <div class="">…</div>
        <div class="">
          <div class="">     iter #  18 total cpu time :   212.6 secs  
            <a href="http://av.it/" class="" moz-do-not-send="true">av.it</a>.:
             83.3</div>
          <div class="">      thresh= 1.000E-02 alpha_mix =  0.100
            |ddv_scf|^2 =  4.537E+41</div>
          <div class="">     kpoint   5 sternheimer_kernel: root not
            converged, thresh <  2.236E+14</div>
          <div class="">     kpoint   6 sternheimer_kernel: root not
            converged, thresh <  3.750E+00</div>
          <div class="">     kpoint   7 sternheimer_kernel: root not
            converged, thresh <  7.790E+14</div>
          <div class="">     kpoint  13 sternheimer_kernel: root not
            converged, thresh <  3.059E+10</div>
          <div class="">     kpoint  14 sternheimer_kernel: root not
            converged, thresh <  1.581E+18</div>
          <div class="">     kpoint  21 sternheimer_kernel: root not
            converged, thresh <  3.527E+19</div>
        </div>
        <div class="">…</div>
        <div class=""><<<<<<<<<<<</div>
        <div class=""><br class="">
        </div>
        <div class="">If more information is needed, please ask me.</div>
        <div class=""><br class="">
        </div>
        <div class="">Best,</div>
        <div class="">Pascal</div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
        </div>
        <div class=""><br class="">
          <blockquote type="cite" class="">
            <div class="">Le 28 août 2022 à 10:21, Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr" class="moz-txt-link-freetext" moz-do-not-send="true">lorenzo.paulatto@cnrs.fr</a>>
              a écrit :</div>
            <br class="Apple-interchange-newline">
            <div class="">
              
              <div class=""><p class="">Bonjour Pascal,</p><p class="">on which representation of which q-point
                  does this happen?<br class="">
                </p><p class="">The first rep of q-point 2 seems to converge
                  perfectly fine on my PC.<br class="">
                </p><p class="">I'd try to reproduce, but I would rather
                  avoid repeating all the points.</p><p class="">cheers<br class="">
                </p>
                <div class="moz-cite-prefix">On 27/08/2022 17:57,
                  pboulet wrote:<br class="">
                </div>
                <blockquote type="cite" cite="mid:1E45A54A-47B3-4660-8841-7BD6D23E4E21@univ-amu.fr" class=""> Dear all,
                  <div class=""><br class="">
                  </div>
                  <div class="">I am encountering the problem mentioned
                    in the subject of this post.</div>
                  <div class=""><br class="">
                  </div>
                  <div class="">Do you know to solve this problem?</div>
                  <div class=""><br class="">
                  </div>
                  <div class="">I am running ph.x on Mg2Si (not a big
                    deal!) with NC pseudopotentials from dojo website.</div>
                  <div class="">I have optimized the structure, then ran
                    a SCF with 60 k-points.</div>
                  <div class=""><br class="">
                  </div>
                  <div class="">Here is the input for ph.x:</div>
                  <div class="">
                    <div class="">Mg2Si Phonon</div>
                    <div class="">&inputph</div>
                    <div class="">  verbosity   = 'high',</div>
                    <div class="">  alpha_mix(1)= 0.1,</div>
                    <div class="">  tr2_ph      = 1.0d-12,</div>
                    <div class="">  diagonalization = 'cg',</div>
                    <div class="">  prefix      = 'Mg2Si',</div>
                    <div class="">  ldisp       = .true.,</div>
                    <div class="">  epsil       = .true.,</div>
                    <div class="">  lqdir       = .true.,</div>
                    <div class="">  search_sym  = .false.</div>
                    <div class="">  fildyn      = 'Mg2Si.dyn.xml',</div>
                    <div class="">  fildvscf    = 'dvscf'</div>
                    <div class="">  recover     = .true.,</div>
                    <div class="">  start_q = 2, last_q = 8,</div>
                    <div class="">  nq1=4, nq2=4, nq3=4,</div>
                    <div class="">/</div>
                  </div>
                  <div class=""><br class="">
                  </div>
                  <div class="">and a sample of the output:</div>
                  <div class="">
                    <div class="">iter #  41 total cpu time :  5901.1
                      secs   <a href="http://av.it/" class="" moz-do-not-send="true">av.it</a>.: 210.4</div>
                    <div class="">      thresh= 1.000E-02 alpha_mix =
                       0.100 |ddv_scf|^2 =  1.350+100</div>
                    <div class="">     kpoint   3 sternheimer_kernel:
                      root not converged, thresh <  3.699E+06</div>
                    <div class="">     kpoint   4 sternheimer_kernel:
                      root not converged, thresh <  2.570E+03</div>
                    <div class="">     kpoint   5 sternheimer_kernel:
                      root not converged, thresh <  1.322E+43</div>
                    <div class="">     kpoint   6 sternheimer_kernel:
                      root not converged, thresh <  4.836E+01</div>
                    <div class="">     kpoint   7 sternheimer_kernel:
                      root not converged, thresh <  2.110E-01</div>
                    <div class="">     kpoint  12 sternheimer_kernel:
                      root not converged, thresh <  2.237E+25</div>
                    <div class="">     kpoint  13 sternheimer_kernel:
                      root not converged, thresh <  1.420E+01</div>
                    <div class="">     kpoint  14 sternheimer_kernel:
                      root not converged, thresh <  1.199E+21</div>
                    <div class="">     kpoint  15 sternheimer_kernel:
                      root not converged, thresh <  6.741E+07</div>
                    <div class="">     kpoint  18 sternheimer_kernel:
                      root not converged, thresh <  8.917E+00</div>
                  </div>
                  <div class=""><br class="">
                  </div>
                  <div class="">Note that the calculation ran fine for
                    the Gamma point, so in the present run I ‘recovered’
                    for k-points 2 to 8. </div>
                  <div class=""><br class="">
                  </div>
                  <div class="">The input file for the SCF calculation
                    is:</div>
                  <div class="">
                    <div class="">&CONTROL</div>
                    <div class="">  title          = 'Mg2Si',</div>
                    <div class="">  calculation    = 'scf',</div>
                    <div class="">  etot_conv_thr  = 1d-9,</div>
                    <div class="">  tprnfor        = .true.,</div>
                    <div class="">  tstress        = .true.,</div>
                    <div class="">  restart_mode   = 'restart',</div>
                    <div class="">  verbosity      = 'high',</div>
                    <div class="">  prefix         = 'Mg2Si',</div>
                    <div class="">  wf_collect     = .true.,</div>
                    <div class="">/</div>
                    <div class="">&SYSTEM</div>
                    <div class="">  ibrav          = 2,</div>
                    <div class="">  celldm(1)      = 12.037d0,</div>
                    <div class="">  nat            = 3,</div>
                    <div class="">  ntyp           = 2,</div>
                    <div class="">  ecutwfc        = 100.d0,</div>
                    <div class="">  ecutrho        = 400.d0,</div>
                    <div class="">  occupations    = 'fixed',</div>
                    <div class="">  nbnd           = 20,</div>
                    <div class="">/</div>
                    <div class="">&ELECTRONS</div>
                    <div class="">  conv_thr       = 1d-12,</div>
                    <div class="">  mixing_beta    = 0.2d0,</div>
                    <div class="">/</div>
                    <div class="">ATOMIC_SPECIES</div>
                    <div class="">Mg 24.3 Mg.upf</div>
                    <div class="">Si 28.1 Si.upf</div>
                    <div class=""><br class="">
                    </div>
                    <div class="">ATOMIC_POSITIONS crystal</div>
                    <div class="">Si       0.000000000   0.000000000  
                      0.000000000</div>
                    <div class="">Mg       0.250000000   0.250000000  
                      0.250000000</div>
                    <div class="">Mg       0.750000000   0.750000000  
                      0.750000000</div>
                    <div class=""><br class="">
                    </div>
                    <div class="">K_POINTS automatic</div>
                    <div class="">8 8 8 1 1 1</div>
                  </div>
                  <div class=""><br class="">
                  </div>
                  <div class="">Thank you for your help and time.</div>
                  <div class="">Best regards,</div>
                  <div class="">Pascal</div>
                  <div class=""><br class="">
                  </div>
                  <div class="">.<br class="">
                    <div class="">
                      <div dir="auto" style="caret-color: rgb(0, 0, 0);
                        letter-spacing: normal; text-align: start;
                        text-indent: 0px; text-transform: none;
                        white-space: normal; word-spacing: 0px;
                        -webkit-text-stroke-width: 0px; text-decoration:
                        none; word-wrap: break-word; -webkit-nbsp-mode:
                        space; line-break: after-white-space;" class="">
                        <div class=""><font class="" size="4" face="Brush Script MT">Pascal Boulet</font></div>
                        <div class=""><span style="font-size: 21px;
                            font-family: "Lucida
                            Handwriting";" class="">—</span></div>
                        <div class=""><em class="" style="color: rgb(34,
                            187, 234); font-family: verdana; font-size:
                            11px; line-height: 22px;">Professor in
                            computational materials chemistry -
                            DEPARTMENT OF CHEMISTRY</em></div>
                        <div class="">
                          <div class="" style="font-family: Tahoma,
                            Verdana, Arial, Helvetica, sans-serif;
                            font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px;
                              font-family: verdana;">University of
                              Aix-Marseille </span><span class="" style="font-size: 11px; font-family:
                              verdana;">- Avenue Escadrille Normandie
                              Niemen - F-13013 Marseille - FRANCE</span></div>
                          <div class="" style="font-family: Tahoma,
                            Verdana, Arial, Helvetica, sans-serif;
                            font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px;
                              font-family: verdana;">Tél: +33(0)4 13 55
                              18 10 - Fax : +33(0)4 13 55 18 50</span></div>
                          <div class=""><font class="" face="Verdana"><span style="font-style: normal; font-size:
                                11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font class="" color="#22bbea"><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="moz-txt-link-freetext" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></span></font></div>
                          <div class=""><font class="" face="verdana" color="#22bbea"><br class="">
                            </font></div>
                        </div>
                      </div>
                      <br class="Apple-interchange-newline">
                      <br class="Apple-interchange-newline">
                    </div>
                    <br class="">
                  </div>
                  <br class="">
                  <fieldset class="moz-mime-attachment-header"></fieldset>
                  <pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated moz-txt-link-freetext" href="mailto:users@lists.quantum-espresso.org" moz-do-not-send="true">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
                </blockquote>
                <div class="moz-signature">-- <br class="">
                  <small class="">Dr. Lorenzo Paulatto<br class="">
                    IdR @ IMPMC - CNRS UMR 7590 & Sorbonne
                    Université<br class="">
                    phone: +33 (0)1 442 79822 / skype: paulatz<br class="">
                    <a href="http://www.impmc.upmc.fr/~paulatto/" class="moz-txt-link-freetext" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
                    - <a href="https://anharmonic.github.io/" class="moz-txt-link-freetext" moz-do-not-send="true">https://anharmonic.github.io/</a><br class="">
                    23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
              </div>
              <lt-container class=""></lt-container>
              _______________________________________________<br class="">
              The Quantum ESPRESSO community stands by the Ukrainian<br class="">
              people and expresses its concerns about the devastating<br class="">
              effects that the Russian military offensive has on their<br class="">
              country and on the free and peaceful scientific, cultural,<br class="">
              and economic cooperation amongst peoples<br class="">
              _______________________________________________<br class="">
              Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" class="" moz-do-not-send="true">www.max-centre.eu</a>)<br class="">
              users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="moz-txt-link-freetext" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br class="">
              <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="moz-txt-link-freetext" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
          </blockquote>
        </div>
        <br class="">
        <br class="">
      </div>
      <br class="">
      <fieldset class="moz-mime-attachment-header"></fieldset>
      <pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
    </blockquote>
    <div class="moz-signature">-- <br class="">
      <small class="">Dr. Lorenzo Paulatto<br class="">
        IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br class="">
        phone: +33 (0)1 442 79822 / skype: paulatz<br class="">
        <a href="http://www.impmc.upmc.fr/~paulatto/" class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
        - <a href="https://anharmonic.github.io/" class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br class="">
        23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
  </div>

_______________________________________________<br class="">The Quantum ESPRESSO community stands by the Ukrainian<br class="">people and expresses its concerns about the devastating<br class="">effects that the Russian military offensive has on their<br class="">country and on the free and peaceful scientific, cultural,<br class="">and economic cooperation amongst peoples<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></blockquote></div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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