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    <p>The WIEN2k 19.1 (or 19.2) UG [1] on page 55 under "Starting a
      calculation from another k-mesh" has:</p>
    <p><i>Do the calculation with the first k-mesh and ”save” it when it
        is finished (do not execute clean_lapw since case.vectorhf
        should be present).</i><br>
    </p>
    <p>From that, after your scf calculation of step 1 you may need to
      do a "save_lapw".</p>
    <p>After that, you may have to refer to section "6.5 KGEN (generates
      k mesh)" starting on page 113.  There is looks like "x kgen -hf"
      might be needed for creating the reduced k-mesh.  However, perhaps
      there is a way to use run_kgenhf_lapw [2] described on page 54 of
      the UG under "Reduced k-mesh for the HF potential" that would be
      better.  Some experienced with "hf" calculations should have
      better advice then me on that.<br>
    </p>
    <p>Under "Flow in run_lapw -hf" on page 52, it looks like "hf" comes
      after "lapw2" [3].  Since the k-mesh was changed and reduced one
      to be used, probably -newklist and -redklist, seen under section
      "7.6  HF (Calculates the hybrid orbitals and eigenvalues)" on page
      136, needs to be used simultaneously with hf.<br>
    </p>
    <p>So, I'm thinking the procedure may need to be something like:<br>
    </p>
    1. run_lapw -p -hf -newklist -mode1 -NI<br>
    2. save_lapw -d scf
    <p><br>
    </p>
    3. x kgen -hf<br>
    3.a. x lapw1 -p<br>
    3.b. x lapw2 -fermi -hf -p<br>
    3.c. x hf -p -newklist -redklist<br>
    (or 3. run_kgenhf_lapw -redklist)?<br>
    <p><br>
    </p>
    4. x optic -hf -p<br>
    5. x joint -hf<br>
    6. x kram<br>
    <p><br>
    </p>
    [1] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
    [2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20258.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20258.html</a>
    <br>
    [3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20264.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20264.html</a>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">On 2/27/2021 12:39 PM, pboulet wrote:<br>
    </div>
    <blockquote type="cite"
      cite="mid:DC8C7E54-96E0-4CD6-A8F2-03B23D67B7B7@univ-amu.fr">
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      Dear Gavin and Peter,
      <div class=""><br class="">
      </div>
      <div class="">Thank you for your response.</div>
      <div class=""><br class="">
      </div>
      <div class="">Peter: if I understand correctly, I should run x hf
        -p between my steps 1 and 2 but with a reduced k-mesh, right?</div>
      <div class=""><br class="">
      </div>
      <div class="">Thank you</div>
      <div class="">Best</div>
      <div class="">Pascal</div>
      <div class=""><br class="">
        <div class="">
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                      after-white-space;" class="">
                      <div dir="auto" style="caret-color: rgb(0, 0, 0);
                        color: rgb(0, 0, 0); letter-spacing: normal;
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                        text-transform: none; white-space: normal;
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                        line-break: after-white-space;" class="">
                        <div dir="auto" style="text-align: start;
                          text-indent: 0px; word-wrap: break-word;
                          -webkit-nbsp-mode: space; line-break:
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                          <div class="" style="caret-color: rgb(0, 0,
                            0); color: rgb(0, 0, 0); letter-spacing:
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                            none; -webkit-text-stroke-width: 0px;"><span
                              class="" style="font-size: 16pt;
                              font-family: Mistral;">Pascal Boulet</span></div>
                          <div class="" style="caret-color: rgb(0, 0,
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                              class="" face="Lucida Handwriting"><span
                                class="" style="font-size: 21px;">—</span></font></div>
                          <div class="" style="caret-color: rgb(0, 0,
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                            normal; text-transform: none; white-space:
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                            none; -webkit-text-stroke-width: 0px;"><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="caret-color: rgb(0, 0,
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                              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>
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                              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>
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                                class="" face="verdana"><span class=""
                                  style="font-size: 12px; line-height:
                                  22px;">Email : </span></font><font
                                class="" face="verdana" color="#22bbea"><span
                                  style="font-size: 12px; line-height:
                                  20px;" class=""><a
                                    href="mailto:pascal.boulet@univ-amu.fr"
                                    class="" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></div>
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                                class="">
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        <div><br class="">
          <blockquote type="cite" class="">
            <div class="">Le 27 févr. 2021 à 15:21, Peter Blaha <<a
                href="mailto:pblaha@theochem.tuwien.ac.at" class=""
                moz-do-not-send="true">pblaha@theochem.tuwien.ac.at</a>>
              a écrit :</div>
            <br class="Apple-interchange-newline">
            <div class=""><span style="caret-color: rgb(0, 0, 0);
                font-family: Baskerville; font-size: 18px; font-style:
                normal; font-variant-caps: normal; font-weight: normal;
                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; float: none; display: inline
                !important;" class="">In the individual steps you are
                missing the most time consuming step:</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <span style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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; float: none; display: inline
                !important;" class="">x hf -p</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <span style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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; float: none; display: inline
                !important;" class="">Thus you do not have a vectorhf
                file corresponding to your new k-mesh.</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <br style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <span style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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; float: none; display: inline
                !important;" class="">I'd use a reduced k-mesh (see
                hybrid calculations in the UG) to save time.</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <br style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <span style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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; float: none; display: inline
                !important;" class="">PS: Please note that the momentum
                matrix elements for hybrid calculations are too small
                due to a missing term and your optics with hybrid-DFT
                will be too small (see a recent paper O.Rubel et al.,
                CPC 261 (2021) 107648 and references therein).</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <br style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <br style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <span style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
                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; float: none; display: inline
                !important;" class="">Am 27.02.2021 um 14:17 schrieb
                pboulet:</span><br style="caret-color: rgb(0, 0, 0);
                font-family: Baskerville; font-size: 18px; font-style:
                normal; font-variant-caps: normal; font-weight: normal;
                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;" class="">
              <blockquote type="cite" style="font-family: Baskerville;
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                class="">Dear all,<br class="">
                I am trying to perform an optic calculation with hybrid
                (HSE) functional. The problem I face is that I
                systematically end up with Im(eps)= 0. and Re(eps)=1.0
                irrespective of the energy.<br class="">
                The plasma frequencies w_p_xx and w_p_zz are both Nan.<br
                  class="">
                I proceed this way:<br class="">
                1) Run a SCF calculations with 12x12x12 k-points grid
                (1728 fbz k-points, 163 ibz k-points):<br class="">
                run_lapw -p -hf -newklist -mode1 -i 1 -NI<br class="">
                The run is exceeding the queue limit of 24h so I proceed
                step by step (1step=13h on 288 cores)<br class="">
                2) Run the optic calculations sequence:<br class="">
                x lapw1 -p<br class="">
                x lapw2 -fermi -hf -p<br class="">
                x optic -hf -p<br class="">
                x joint -hf<br class="">
                x kram<br class="">
                Is there anything wrong in the procedure?<br class="">
                I can provide input/output files if necessary.<br
                  class="">
                Thank you for your help,<br class="">
                Pascal<br class="">
                Pascal Boulet<br class="">
                —<br class="">
                /Professor in computational materials chemistry -
                DEPARTMENT OF CHEMISTRY/<br class="">
                University of Aix-Marseille - Avenue Escadrille
                Normandie Niemen - F-13013 Marseille - FRANCE<br
                  class="">
                Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br
                  class="">
                Email :<span class="Apple-converted-space"> </span><a
                  href="mailto:pascal.boulet@univ-amu.fr" class=""
                  moz-do-not-send="true">pascal.boulet@univ-amu.fr</a><span
                  class="Apple-converted-space"> </span><<a
                  href="mailto:pascal.boulet@univ-amu.fr" class=""
                  moz-do-not-send="true">mailto:pascal.boulet@univ-amu.fr</a>><br
                  class="">
                _______________________________________________<br
                  class="">
                Wien mailing list<br class="">
                <a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
                  class="" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a><br
                  class="">
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                  href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
                  class="" moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br
                  class="">
                SEARCH the MAILING-LIST at:  <a
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"
                  class="" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br
                  class="">
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              <span style="caret-color: rgb(0, 0, 0); font-family:
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                !important;" class="">--------------------------------------------------------------------------</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
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              <span style="caret-color: rgb(0, 0, 0); font-family:
                Baskerville; font-size: 18px; font-style: normal;
                font-variant-caps: normal; font-weight: normal;
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                !important;" class="">Peter BLAHA, Inst.f. Materials
                Chemistry, TU Vienna, A-1060 Vienna</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
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                text-decoration: none;" class="">
              <span style="caret-color: rgb(0, 0, 0); font-family:
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                !important;" class="">Phone: +43-1-58801-165300
                            FAX: +43-1-58801-165982</span><br
                style="caret-color: rgb(0, 0, 0); font-family:
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                !important;" class="">Email:<span
                  class="Apple-converted-space"> </span></span><a
                href="mailto:blaha@theochem.tuwien.ac.at"
                style="font-family: Baskerville; font-size: 18px;
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