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    <p>Since BoltzTraP 1.2.5 is no longer being maintained by the
      developers of it, use of it is not recommended.</p>
    <p>It is recommended to use BoltzTraP2 [1] as there is some WIENk2k
      support for it, but the program is currently limited in what
      WIEN2k calculations it can do since there hasn't been any full
      time WIEN2k Python expert for it.  For the most part, it can
      handle directly the regular serial non-spin polarized
      calculations. There are, however, tricks that can be tried from
      some of the other calculations (spin polarized, parallel, hf) that
      are not yet working directly, which are described in posts that
      you can search for in the BoltzTraP Google Group.</p>
    <p>BoltzTraP2 also its own guide on how you can add your own direct
      interface for calculations that are not yet implemented, which is
      at [2].<br>
    </p>
    <p>For BoltzTraP2, you still need to get the case.energy file from
      the scf [3].</p>
    <p>After you have the WIEN2k files from the scf (case.struct,
      case.scf, and case.energy), the step by step instructions to use
      BoltzTraP2 are given in the tutorial [4].  As the tutorial
      mentions, BoltzTraP2 can generate the old case.trace file that
      BoltzTraP 1.2.5 had.  Thus, you can still follow the Al
      conductivity calculation given in the BoltzTraP 1.2.5 Userguide
      [5].</p>
    <p>There is also a file "BoltzTraP2 WIEN2k Al Conductivity.pdf" [6]
      that describes step by step how to do the Al conductivity
      calculation using add_boltz2_to_w2web [7], but you need to be a
      member of the Google Group first following the information for
      joining the group at [1] to be able to access it.</p>
    <p>BoltzTraP2 also has a powerful feature that BoltzTraP 1.2.5 did
      not have where it can do calculations by using it as Python
      library [8] and has examples files for that [9].<br>
    </p>
    [1] <a class="moz-txt-link-freetext" href="https://www.imc.tuwien.ac.at/index.php?id=21094">https://www.imc.tuwien.ac.at/index.php?id=21094</a><br>
    [2] <a class="moz-txt-link-freetext" href="https://gitlab.com/sousaw/BoltzTraP2/-/wikis/siesta">https://gitlab.com/sousaw/BoltzTraP2/-/wikis/siesta</a><br>
    [3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html</a><br>
    [4] <a class="moz-txt-link-freetext" href="https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial">https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial</a><br>
    [5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18140.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18140.html</a><br>
    [6]
    <a class="moz-txt-link-freetext" href="https://groups.google.com/d/msg/boltztrap/_Z8ogJT4cuM/tthFu36EEAAJ">https://groups.google.com/d/msg/boltztrap/_Z8ogJT4cuM/tthFu36EEAAJ</a><br>
    [7]
<a class="moz-txt-link-freetext" href="http://wien2k-algerien1970.blogspot.com/2019/01/how-to-install-boltztrap2-package-and.html">http://wien2k-algerien1970.blogspot.com/2019/01/how-to-install-boltztrap2-package-and.html</a><br>
    [8] <a class="moz-txt-link-freetext" href="https://gitlab.com/sousaw/BoltzTraP2/-/wikis/library">https://gitlab.com/sousaw/BoltzTraP2/-/wikis/library</a><br>
    <div class="moz-cite-prefix">[9]
      <a class="moz-txt-link-freetext" href="https://gitlab.com/sousaw/BoltzTraP2/tree/public/examples">https://gitlab.com/sousaw/BoltzTraP2/tree/public/examples</a><br>
    </div>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">On 12/21/2019 2:16 AM, shamik
      chakrabarti wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAA+63+oqAL6bQHsQ=MO5nskRvO-9M5O4t7ZB-j4shTUWa0W=nw@mail.gmail.com">
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      <div dir="ltr">Dear Wien2k users,
        <div><br>
        </div>
        <div>                          I have successfully install
          BoltzTrap in our workstation. However, I have not found any
          user guide which would depict the process clearly. I am not
          sure about the step by step process for running BoltzTrap for
          calculating electronic conductivity after obtaining converged
          solution from Wien2k.</div>
        <div><br>
        </div>
        <div>Any response in this regard will be fruitful for us. Thanks
          in advance.</div>
        <div><br>
        </div>
        <div>with regards,<br clear="all">
          <div><br>
          </div>
          -- <br>
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            data-smartmail="gmail_signature">
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                      <div style="font-size:small">Dr. Shamik
                        Chakrabarti<br>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </div>
          </div>
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    </blockquote>
    <br>
    <blockquote type="cite"
cite="mid:CAA+63+oqAL6bQHsQ=MO5nskRvO-9M5O4t7ZB-j4shTUWa0W=nw@mail.gmail.com"></blockquote>
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