<div dir="auto">Thanks, I'll take a look. </div><br><div class="gmail_quote"><div dir="ltr">On Mon 7 Jan, 2019, 8:58 PM Thomas Brumme, <<a href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div text="#000000" bgcolor="#FFFFFF">
    Dear Mohammad,<br>
    <br>
    first of all:<br>
    <br>
    Please take into account that I did the modifications to BoltzTraP
    more than 4 years ago and didn't use the program since that time.<br>
    You really need to check the details by yourself. Do a test
    calculation for some simple material - one where you have maybe one
    band<br>
    filled, with quadratic dispersion, where one can calculate
    everything also by hand. Furthermore, the program will still give
    you the<br>
    conductivity and such in SI units for the 3D cell - you need to
    multiply/divide at some point with the length of the cell in the z
    direction.<br>
    It took me some time to get things right and I can't find the notes
    at the moment as I meanwhile needed to move 2 times.<br>
    <br>
    The modifications:<br>
    <br>
    In the src directory of the BoltzTraP 1.2.5, I modified 2 files,
    fermiintegrals.F90 and gmlib2.F90.<br>
    The changes are given in the attached fermiintegrals.diff and
    gmlib2.diff. Yet, these also include some commented tests I did at
    this time.<br>
    <br>
    AGAIN: Please check carefully, I cannot guarantee anything and be
    sure that you get the units right (3D compared to 2D).<br>
    Read the original BoltzTraP paper!<br>
    <br>
    Regards<br>
    <br>
    Thomas<br>
    <br>
    On 01/03/19 14:41, Ubaid Mohd wrote:<br>
    <blockquote type="cite">
      
      <div dir="ltr">Dear users,
        <div> Is there any need to change the any *.F90 file in the
          BoltzTrap code to make the code for 2D materials, if yes,
          which file to be edit for using the code in 2D materials?</div>
        <div>Thanks and regards</div>
        <div>  <br clear="all">
          <div>
            <div dir="ltr" class="m_-878828887489025623gmail_signature" data-smartmail="gmail_signature">
              <div dir="ltr"><font style="font-size:12.8px" color="#0c343d" face="arial, helvetica, sans-serif"><i>Mohammad
                    Ubaid</i></font>
                <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica, sans-serif"><i>PhD
                      Research Scholar</i></font></div>
                <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica, sans-serif"><i>Department
                      of Physics</i></font></div>
                <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica, sans-serif"><i>Jamia
                      Millia Islamia University</i></font></div>
                <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica, sans-serif"><i>New
                      Delhi - 110025</i></font></div>
              </div>
            </div>
          </div>
          <br>
        </div>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr">On Thu, Dec 27, 2018 at 10:48 AM Ubaid Mohd <<a href="mailto:onlymubaid@gmail.com" target="_blank" rel="noreferrer">onlymubaid@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 dir="ltr">
              <div>Hi sir,</div>
              <div> I tried with       </div>
              <div>" print(nsym)</div>
              <div>    except:</div>
              <div>        nsym=1"</div>
              <div>after code " i += 1 " in line 115.</div>
              <div>But still I am getting the error;</div>
              <div>  File "./qe2boltz.py", line 117</div>
              <div>    print(nsym)</div>
              <div>            ^</div>
              <div>IndentationError: unindent does not match any outer
                indentation level</div>
              <div>Here is my edited script and nscf output. Please have
                a look.</div>
              <div>Thanks and Regards</div>
              <div>
                <div dir="ltr" class="m_-878828887489025623gmail-m_8735101308253664507gmail_signature">
                  <div dir="ltr"><font style="font-size:12.8px" color="#0c343d" face="arial, helvetica,
                      sans-serif"><i>Mohammad Ubaid</i></font>
                    <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                        sans-serif"><i>PhD Research Scholar</i></font></div>
                    <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                        sans-serif"><i>Department of Physics</i></font></div>
                    <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                        sans-serif"><i>Jamia Millia Islamia University</i></font></div>
                    <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                        sans-serif"><i>New Delhi - 110025</i></font></div>
                  </div>
                </div>
              </div>
              <br>
            </div>
          </div>
          <br>
          <div class="gmail_quote">
            <div dir="ltr">On Wed, Dec 26, 2018 at 5:36 PM Ubaid Mohd
              <<a href="mailto:onlymubaid@gmail.com" target="_blank" rel="noreferrer">onlymubaid@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">I am not able to fix because I don't know
                python. Here is my script, so could you please fix that
                and send the script.
                <div> Regards<br clear="all">
                  <div>
                    <div dir="ltr" class="m_-878828887489025623gmail-m_8735101308253664507gmail-m_1875672280804507022gmail_signature">
                      <div dir="ltr"><font style="font-size:12.8px" color="#0c343d" face="arial, helvetica,
                          sans-serif"><i>Mohammad Ubaid</i></font>
                        <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                            sans-serif"><i>PhD Research Scholar</i></font></div>
                        <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                            sans-serif"><i>Department of Physics</i></font></div>
                        <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                            sans-serif"><i>Jamia Millia Islamia
                              University</i></font></div>
                        <div style="color:rgb(136,136,136);font-size:12.8px"><font color="#0c343d" face="arial, helvetica,
                            sans-serif"><i>New Delhi - 110025</i></font></div>
                      </div>
                    </div>
                  </div>
                  <br>
                </div>
              </div>
              <br>
              <div class="gmail_quote">
                <div dir="ltr">On Wed, Dec 26, 2018 at 5:28 PM DongKyu
                  Lee <<a href="mailto:risinghermes@gmail.com" target="_blank" rel="noreferrer">risinghermes@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 dir="ltr">
                      <div dir="ltr">
                        <div dir="ltr">
                          <div>Dear Ubaid Mohd,</div>
                          <div><br>
                          </div>
                          <div>The python script can not find
                            symmetry-information when "nosym = .true.".<br>
                          </div>
                          <div>It will be fixed by adding code to handle
                            error exception.<br>
                          </div>
                          <div>I solved the problem as adding <br>
                          </div>
                          <div>"</div>
                          <div>    try:</div>
                          <div>        print(nsym)</div>
                          <div>    except:</div>
                          <div>        nsym=1</div>
                          <div>"</div>
                          <div>after code " i += 1 " in line 115.</div>
                          <div><br>
                          </div>
                          <div>Sincerely,</div>
                          <div><br>
                          </div>
                          <div>
                            <div><span style="font-family:Arial,sans-serif;font-size:8pt">/************************************************************************</span><span style="font-family:Arial,sans-serif;font-size:8pt"> </span></div>
                            <div><span style="font-family:Arial,sans-serif;font-size:8pt"><br>
                              </span></div>
                            <div><span style="font-weight:bold;font-size:10pt;font-family:Arial,sans-serif">Dongkyu
                                Lee</span><span style="font-size:10pt;font-family:Arial,sans-serif"><b>  </b>/<b> </b></span><span style="font-size:8pt;font-family:Arial,sans-serif">Master Candidate</span><span style="font-size:8pt;font-family:Arial,sans-serif"> </span><br>
                              <span style="font-size:8pt;font-family:Arial,sans-serif;color:rgb(76,76,76)">Computational
                                Many-Body Physics Group</span></div>
                            <div><span style="font-size:8pt;font-family:Arial,sans-serif;color:rgb(76,76,76)">Department
                                of Physics and Photon Science</span><span style="font-size:8pt;font-family:Arial,sans-serif;color:rgb(76,76,76)"> </span><br>
                              <span style="font-size:8pt;font-family:Arial,sans-serif;color:rgb(76,76,76)">Gwangju
                                Institute of Science and Technology</span><span style="font-size:8pt;font-family:Arial,sans-serif;color:rgb(76,76,76)"> [GIST]</span><br>
                              <span style="font-size:8pt;font-family:Arial,sans-serif;color:rgb(76,76,76)">Gwangju
                                61005, South Korea</span><span style="font-size:8pt;font-family:Arial,sans-serif;color:rgb(76,76,76)"> </span></div>
                            <div><span style="font-size:12px"><span style="font-family:Arial,sans-serif;font-size:8pt"><br>
                                </span></span></div>
                            <div><span style="font-size:12px"><span style="font-family:Arial,sans-serif;font-size:8pt">Office.
                                   +82-62-715-2855</span></span></div>
                            <div><span style="font-size:12px"><span style="font-family:Arial,sans-serif;font-size:8pt">Mobile.
                                  +82-10-5000-0016                     
                                   </span></span><br>
                              <span style="font-size:12px"><span style="font-family:Arial,sans-serif;font-size:8pt">Email.</span><span style="font-family:Arial,sans-serif;font-size:8pt"> </span></span><a href="mailto:physdklee@gist.ac.kr" style="font-size:12px" target="_blank" rel="noreferrer"><span style="font-family:Arial,sans-serif;font-size:8pt;color:rgb(0,0,0)">physdklee</span><span style="font-family:Arial,sans-serif;font-size:8pt;color:rgb(0,0,0)">@gist.ac.kr</span></a><span style="font-size:8pt;font-family:Arial,sans-serif">                  </span></div>
                            <div><span style="font-size:8pt;font-family:Arial,sans-serif"><br>
                              </span></div>
                            <div><span style="font-size:8pt;font-family:Arial,sans-serif">**************************************************************************/</span></div>
                          </div>
                          <div><br>
                          </div>
                          ------------------------------<br>
                          <br>
                          Message: 4<br>
                          Date: Wed, 26 Dec 2018 13:42:08 +0530<br>
                          From: Ubaid Mohd <<a href="mailto:onlymubaid@gmail.com" target="_blank" rel="noreferrer">onlymubaid@gmail.com</a>><br>
                          To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
                          Subject: [QE-users] QE_2_BoltzTrap<br>
                          Message-ID:<br>
                                  <<a href="mailto:CACgVGwgBqb7ZFV%2BiHuhEhJuPVzNMz0vc-epoVPZGY%2BXQSEAKwA@mail.gmail.com" target="_blank" rel="noreferrer">CACgVGwgBqb7ZFV+iHuhEhJuPVzNMz0vc-epoVPZGY+XQSEAKwA@mail.gmail.com</a>><br>
                          Content-Type: text/plain; charset="utf-8"<br>
                          <br>
                          Dear users,<br>
                            I am using BoltzTrap for thermoelectric
                          properties. I am following the<br>
                          steps like  scf and nscf calculation, then
                          using the script qe2boltz.py to<br>
                          convert the data for BoltzTrap. Some times
                          script converts the data without<br>
                          any error and some times I got this error:<br>
                          Traceback (most recent call last):<br>
                          File
                          "/pkg/chem/boltztrap125/util/qe2boltz.py",
                          line 253, in <module><br>
                          sys.exit(main())<br>
                          File
                          "/pkg/chem/boltztrap125/util/qe2boltz.py",
                          line 130, in main<br>
                          for ir in range(nsym):<br>
                          UnboundLocalError: local variable 'nsym'
                          referenced before assignment.<br>
                           I am unable to sort out the error but I can
                          say it may be due nscf input.<br>
                          So please guide me how to sort out this error?<br>
                          Thanks and regards<br>
                          *Mohammad Ubaid*<br>
                          *PhD Research Scholar*<br>
                          *Department of Physics*<br>
                          *Jamia Millia Islamia University*<br>
                          *New Delhi - 110025*  <br>
                        </div>
                      </div>
                    </div>
                  </div>
                  _______________________________________________<br>
                  users mailing list<br>
                  <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
                  <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
              </div>
            </blockquote>
          </div>
        </blockquote>
      </div>
      <br>
      <fieldset class="m_-878828887489025623mimeAttachmentHeader"></fieldset>
      <br>
      <pre>_______________________________________________
users mailing list
<a class="m_-878828887489025623moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>
<a class="m_-878828887489025623moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" rel="noreferrer">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
    </blockquote>
    <br>
    <pre class="m_-878828887489025623moz-signature" cols="72">-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: <a class="m_-878828887489025623moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank" rel="noreferrer">thomas.brumme@uni-leipzig.de</a>
</pre>
  </div>

</blockquote></div>