<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="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="arial, helvetica, sans-serif" color="#0c343d" style="font-size:12.8px"><i>Mohammad Ubaid</i></font><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>PhD Research Scholar</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>Department of Physics</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>Jamia Millia Islamia University</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><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">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="gmail-m_8735101308253664507gmail_signature"><div dir="ltr"><font face="arial, helvetica, sans-serif" color="#0c343d" style="font-size:12.8px"><i>Mohammad Ubaid</i></font><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>PhD Research Scholar</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>Department of Physics</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>Jamia Millia Islamia University</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><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">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="gmail-m_8735101308253664507gmail-m_1875672280804507022gmail_signature"><div dir="ltr"><font face="arial, helvetica, sans-serif" color="#0c343d" style="font-size:12.8px"><i>Mohammad Ubaid</i></font><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>PhD Research Scholar</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>Department of Physics</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><i>Jamia Millia Islamia University</i></font></div><div style="color:rgb(136,136,136);font-size:12.8px"><font face="arial, helvetica, sans-serif" color="#0c343d"><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">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 style="font-family:gulim,"Apple Gothic",sans-serif;font-size:12px;color:rgb(0,0,0)"><span style="font-family:Arial,sans-serif;font-size:8pt">/************************************************************************</span><span style="font-family:Arial,sans-serif;font-size:8pt"> </span></div><div style="font-family:gulim,"Apple Gothic",sans-serif;font-size:12px;color:rgb(0,0,0);line-height:0.5"><span style="font-family:Arial,sans-serif;font-size:8pt"><br></span></div><div style="font-family:gulim,"Apple Gothic",sans-serif;font-size:12px;color:rgb(0,0,0);margin-left:2em"><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 style="font-family:gulim,"Apple 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style="font-size:12px"><span style="font-family:Arial,sans-serif;font-size:8pt">Office. +82-62-715-2855</span></span></div><div style="font-family:gulim,"Apple Gothic",sans-serif;color:rgb(0,0,0);margin-left:2em"><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"><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 style="font-family:gulim,"Apple Gothic",sans-serif;color:rgb(0,0,0);margin-left:2em"><span style="font-size:8pt;font-family:Arial,sans-serif"><br></span></div><div style="font-family:gulim,"Apple Gothic",sans-serif;color:rgb(0,0,0)"><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">onlymubaid@gmail.com</a>><br>To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">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">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>
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