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    <p>Hi,<br>
    </p>
    <p>Are there plans to implement in qe any meta-GGA (or at least
      rvv10-scan) for the spin-polarized case?</p>
    <p>José Carlos<br>
    </p>
    <div class="moz-cite-prefix">El 26/04/2019 a las 22:12, Paolo
      Giannozzi escribió:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAPMgbCtgbfr9JQ4X9Q2Ac5246Vwso86r9h7G4mGgPmczaiywwg@mail.gmail.com">
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        <div>Correcting myself: stress for meta-GGA is implemented, but
          only in the spin-unpolarized case</div>
        <div><br>
        </div>
        <div>Paolo<br>
        </div>
        <br>
        <div class="gmail_quote">
          <div dir="ltr" class="gmail_attr">On Thu, Apr 25, 2019 at 8:48
            AM Paolo Giannozzi <<a
              href="mailto:p.giannozzi@gmail.com" moz-do-not-send="true">p.giannozzi@gmail.com</a>>
            wrote:<br>
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                <div>I am not sure that the calculation of stress is
                  implemented with meta-GGA.</div>
                <div><br>
                </div>
                <div>SCAN behaves better than other meta-GGA, but still
                  it is numerically unstable. See for instance here:  <a
                    href="https://gitlab.com/QEF/q-e/issues/32"
                    target="_blank" moz-do-not-send="true">https://gitlab.com/QEF/q-e/issues/32</a>.
                  Before trying difficult calculations with SCAN you
                  should verify whether you can do simple ones.</div>
                <div><br>
                </div>
                <div>Paolo</div>
                <div><br>
                </div>
              </div>
            </div>
            <br>
            <div class="gmail_quote">
              <div dir="ltr" class="gmail_attr">On Sat, Apr 20, 2019 at
                3:33 AM Giovani Rech <<a
                  href="mailto:gio.pi.rech@gmail.com" target="_blank"
                  moz-do-not-send="true">gio.pi.rech@gmail.com</a>>
                wrote:<br>
              </div>
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                0.8ex;border-left:1px solid
                rgb(204,204,204);padding-left:1ex">
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                    <div style="font-family:"trebuchet
                      ms",sans-serif;font-size:small">Hello all,</div>
                    <div style="font-family:"trebuchet
                      ms",sans-serif;font-size:small"><br>
                    </div>
                    <div style="font-family:"trebuchet
                      ms",sans-serif;font-size:small">Have anyone
                      tried structure optimization using rvv10-scan?</div>
                    <div style="font-family:"trebuchet
                      ms",sans-serif;font-size:small"><br>
                    </div>
                    <div style="font-family:"trebuchet
                      ms",sans-serif;font-size:small">I'm trying to
                      optimize a structure (graphite) at 0.0 kbar taking
                      into account van der Waals interactions. For such,
                      I'm using the SCAN+rVV10 by setting "input_dft =
                      'rvv10-scan'". What I'm getting as a result makes
                      no sense, with unreasonable pressures. Here's a
                      plot of the pressure and volume as a function of
                      optimization step:</div>
                    <div>
                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small">
                        <div><img
                            src="cid:part4.EF884A01.96332E57@icp.csic.es"
                            alt="image.png" class="" width="562"
                            height="213"><br>
                        </div>
                      </div>
                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small"><br>
                      </div>
                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small">When I got
                        this values I was using version 6.4.0 and then
                        tried again with 6.3 and finally with the latest
                        version, 6.4.1, and got the same values (plotted
                        above). Here's the input that I used:</div>
                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small"><br>
                      </div>
                    </div>
                  </div>
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                    40px;border:medium none;padding:0px">
                    <div>
                      <div>
                        <blockquote class="gmail_quote"
                          style="margin:0px 0px 0px
                          0.8ex;border-left:1px solid
                          rgb(204,204,204);padding-left:1ex"><font
                            face="monospace, monospace">&CONTROL<br>
                          </font><font face="monospace, monospace">     
                                             title =
                            "graphite_rvv10_vcrelax" ,<br>
                          </font><font face="monospace, monospace">     
                                       calculation = 'vc-relax' ,<br>
                          </font><font face="monospace, monospace">     
                                      restart_mode = "from_scratch" ,<br>
                          </font><font face="monospace, monospace">     
                                            outdir = "./" ,<br>
                          </font><font face="monospace, monospace">     
                                        pseudo_dir =
                            "/home/giovani/graphite/pseudo" ,<br>
                          </font><font face="monospace, monospace">     
                                            prefix = "gC" ,<br>
                          </font><font face="monospace, monospace">     
                                           disk_io = 'default' ,<br>
                          </font><font face="monospace, monospace">     
                                         verbosity = 'default' ,<br>
                          </font><font face="monospace, monospace">     
                                     etot_conv_thr = 1.0D-4 ,<br>
                          </font><font face="monospace, monospace">     
                                     forc_conv_thr = 1.0D-3 ,<br>
                          </font><font face="monospace, monospace">     
                                             nstep = 400 ,<br>
                          </font><font face="monospace, monospace">     
                                           tstress = .true. ,<br>
                          </font><font face="monospace, monospace">     
                                           tprnfor = .true. ,<br>
                          </font><font face="monospace, monospace"> /<br>
                          </font><font face="monospace, monospace"> &SYSTEM<br>
                          </font><font face="monospace, monospace">     
                                                 A = 2.47000e+00 ,<br>
                          </font><font face="monospace, monospace">     
                                                 C = 8.68000e+00 ,<br>
                          </font><font face="monospace, monospace">     
                                               nat = 4,<br>
                          </font><font face="monospace, monospace">     
                                              ntyp = 1,<br>
                          </font><font face="monospace, monospace">     
                                           ecutwfc = 80 ,<br>
                          </font><font face="monospace, monospace">     
                                           ecutrho = 320 ,<br>
                          </font><font face="monospace, monospace">     
                                         input_dft = 'rvv10-scan' ,<br>
                          </font><font face="monospace, monospace">     
                                             ibrav = 4 ,<br>
                          </font><font face="monospace, monospace"> /<br>
                          </font><font face="monospace, monospace"> &ELECTRONS<br>
                          </font><font face="monospace, monospace">     
                                  electron_maxstep = 200,<br>
                          </font><font face="monospace, monospace">     
                                          conv_thr = 1.00000e-06 ,<br>
                          </font><font face="monospace, monospace">     
                                       startingpot = "atomic" ,<br>
                          </font><font face="monospace, monospace">     
                                       startingwfc = 'atomic' ,<br>
                          </font><font face="monospace, monospace">     
                                       mixing_mode = "plain" ,<br>
                          </font><font face="monospace, monospace">     
                                       mixing_beta = 7.00000e-01 ,<br>
                          </font><font face="monospace, monospace">     
                                       mixing_ndim = 8,<br>
                          </font><font face="monospace, monospace">     
                                   diagonalization = 'david' ,<br>
                          </font><font face="monospace, monospace">     
                                    diago_thr_init = 1e-4 ,<br>
                          </font><font face="monospace, monospace"> /<br>
                          </font><font face="monospace, monospace"> &IONS<br>
                          </font><font face="monospace, monospace">     
                                      ion_dynamics = 'bfgs' ,<br>
                          </font><font face="monospace, monospace">     
                                     ion_positions = 'from_input' ,<br>
                          </font><font face="monospace, monospace">     
                                           upscale = 100 ,<br>
                          </font><font face="monospace, monospace">     
                                  trust_radius_max = 1.0D-3 ,<br>
                          </font><font face="monospace, monospace"> /<br>
                          </font><font face="monospace, monospace"> &CELL<br>
                          </font><font face="monospace, monospace">     
                                     cell_dynamics = 'bfgs' ,<br>
                          </font><font face="monospace, monospace">     
                                             press = 0.0 ,<br>
                          </font><font face="monospace, monospace">     
                                    press_conv_thr = 0.05 ,<br>
                          </font><font face="monospace, monospace">     
                                       cell_factor = 1.2 ,<br>
                          </font><font face="monospace, monospace"> /<br>
                          </font><font face="monospace, monospace">ATOMIC_SPECIES<br>
                          </font><font face="monospace, monospace">   
                            C  12.0107 
                            C.SR.ONCVPSP.PBEsol.stringent.upf <br>
                          </font><font face="monospace, monospace">ATOMIC_POSITIONS
                            crystal<br>
                          </font><font face="monospace, monospace">C
                            0.0000000000 0.0000000000 0.000000000 <br>
                          </font><font face="monospace, monospace">C
                            1/3          2/3          0.000000000 <br>
                          </font><font face="monospace, monospace">C
                            1/3          2/3          1/2 <br>
                          </font><font face="monospace, monospace">C
                            2/3          1/3          1/2 <br>
                          </font><font face="monospace, monospace">K_POINTS
                            automatic <br>
                          </font><font face="monospace, monospace">  6 6
                            2   0 0 0 </font></blockquote>
                      </div>
                    </div>
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                    <div>
                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small"><br>
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                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small">I then
                        tried the same optimization using PBE, by just
                        commenting the 'input_dft' line, and got values
                        of both pressure and volume converging to fairly
                        reasonable values (as plotted below) which makes
                        me think that the problem might be with the
                        rVV10-scan option. Have anyone else had this
                        kind of problem? Any ideas on how this could be
                        fixed?</div>
                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small">
                        <div><img
                            src="cid:part5.A63A1A52.BDD1EFD0@icp.csic.es"
                            alt="image.png" class="" width="562"
                            height="216"><br>
                        </div>
                        <div><br>
                        </div>
                        <div>Also, when testing and comparing the
                          results of both approaches with verbosity=high
                          to investigate which contribution to the
                          pressure was wack, I noticed that almost all
                          the pressure matrices were more or less
                          similar, except for 'exc-cor stress', that was
                          of the same order of magnitude but opposite
                          signs, and 'core-core stress', which was off
                          both in magnitude and in sign. I'm not sure if
                          this is relevant to the problem, but I thought
                          it could help in finding a solution.</div>
                        <div><br>
                        </div>
                        <div>Thank you for your attention,</div>
                        <div>Best regards,</div>
                        <div>Giovani Rech</div>
                        <div><br>
                        </div>
                        <div>Universidade de Caxias do Sul,</div>
                        <div>Caxias do Sul - RS, Brazil</div>
                      </div>
                      <div style="font-family:"trebuchet
                        ms",sans-serif;font-size:small"><br>
                      </div>
                    </div>
                  </div>
                </div>
                _______________________________________________<br>
                Quantum Espresso is supported by MaX (<a
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                  rel="noreferrer" target="_blank"
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                users mailing list <a
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            <br>
            -- <br>
            <div dir="ltr"
              class="gmail-m_1578194461763509319gmail_signature">
              <div dir="ltr">
                <div>
                  <div dir="ltr">
                    <div>Paolo Giannozzi, Dip. Scienze Matematiche
                      Informatiche e Fisiche,<br>
                      Univ. Udine, via delle Scienze 208, 33100 Udine,
                      Italy<br>
                      Phone +39-0432-558216, fax +39-0432-558222<br>
                      <br>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </blockquote>
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        <br>
        -- <br>
        <div dir="ltr" class="gmail_signature">
          <div dir="ltr">
            <div>
              <div dir="ltr">
                <div>Paolo Giannozzi, Dip. Scienze Matematiche
                  Informatiche e Fisiche,<br>
                  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
                  Phone +39-0432-558216, fax +39-0432-558222<br>
                  <br>
                </div>
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            </div>
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      <br>
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      <pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum Espresso is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</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>
    <pre class="moz-signature" cols="72">-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
<a class="moz-txt-link-abbreviated" href="http://www.icp.csic.es">www.icp.csic.es</a>
Tel. (+34)915854766
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