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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Thank you Olesksandr for the reply! I added -D__OLDXML flag and compile qe-6.4.1 again, however the problem still persists. That was the error in Python 2.6 environment.</p><p class=MsoNormal>Now, when I am trying to run BandUp in Python3.6 , I am getting following error:</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoQuote><strong><span style='font-family:"Calibri",sans-serif'>File "/opt/intel/intelpython3/lib/python3.6/warnings.py", line 99, in _showwarnmsg msg.file, msg.line)<o:p></o:p></span></strong></p><p class=MsoQuote><strong><span style='font-family:"Calibri",sans-serif'>TypeError: _new_showwarning() takes from 1 to 4 positional arguments but 6 were give.<o:p></o:p></span></strong></p><p class=MsoNormal>Could anyone please help me to figure out this problem with BandUp? Thanks!</p><p class=MsoNormal>Best,</p><p class=MsoNormal>Saroj</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><b>From: </b><a href="mailto:oleksandr.motornyi@polytechnique.edu">Oleksandr Motornyi</a><br><b>Sent: </b>Thursday, September 19, 2019 4:54 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><b>Subject: </b>Re: [QE-users] Unfolding Band Structure using BandUp</p><p class=MsoNormal><o:p> </o:p></p><p>Hi Saroj,</p><p>which QE version have you used? As far as I remember you must use -D__OLDXML flag during the compilation of recent QE version or use older QE version. Moreover, AFAIK in the most recent QE this flag was completely removed...</p><p>Best,</p><div><p class=MsoNormal><span style='color:black'>On 19/09/2019 02:25, Samar Chand wrote:<o:p></o:p></span></p></div><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><p class=MsoNormal><span style='color:black'>Hi Guys, <o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>I am trying unfold the band structure of WS2 supercell with the held of BandUp. I am getting following error:<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>ERROR (read_qe_evc_file): Problems opening the XML data-file "../step_3_get_SC_wavefunctions_to_be_used_for_unfolding/outdir/bulk_Si_exmpl2_BandUP.save/data-file.xml"!<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>I have attached output file. Could anyone please me to figure out the problem?<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>Thank you!<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>Best,<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'>Saroj<o:p></o:p></span></p><p class=MsoNormal><span style='color:black'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:black'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:black'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:black'><br><br><o:p></o:p></span></p><pre>_______________________________________________</pre><pre>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)</pre><pre>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></pre><pre><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre></blockquote><pre>-- </pre><pre>Oleksandr Motornyi</pre><pre>PhD candidate</pre><pre><o:p> </o:p></pre><pre>Laboratoire de Solides Irradies</pre><pre>Ecole Polytechnique (Palaiseau, France)</pre><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Courier New";color:black'><o:p> </o:p></span></p></div></body></html>