<div dir="auto"><div>Dear BS, </div><div dir="auto">Did you read my email? Was it not clear at some point?  </div><div dir="auto"><br></div><div dir="auto">Kind regards <br><br><div data-smartmail="gmail_signature" dir="auto">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div><div class="gmail_extra" dir="auto"><br><div class="gmail_quote">On 7 Nov 2017 10:37 a.m., "B S Bhushan" <<a href="mailto:ecebhushan@gmail.com">ecebhushan@gmail.com</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Seems like the dos.x of QE-6.2 can not find xml data from NSCF produced using QE-6.1.<br></div>The following error was shown,<br><br>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<br> Program DOS v.6.2 (svn rev. 13949:13950) starts on  7Nov2017 at 13:22:50 <br><div class="quoted-text"><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br></div>         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<div class="quoted-text"><br>          URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.<wbr>org</a>", <br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br><br></div>     Parallel version (MPI), running on     1 processors<br><br>     MPI processes distributed on     1 nodes<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>     Error in routine pw_readschemafile (1):<br>     xml data file not found<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>------------------------------<wbr>------------------------------<wbr>--------------<br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br>------------------------------<wbr>------------------------------<wbr>--------------<br>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>-----------<br><br><br></div><b><font size="4">should I do the VC-relax and NSCF again using QE-6.2 ??????????????</font></b><br><div><br></div><div>Please Suggest...</div><div><br></div><div>Thank you very much for your kind support.</div><div class="quoted-text"><div><br></div><div>Sincerely,</div><div>B S Bhushan</div><div>Ph.D Scholar,</div><div>ABV-IIITM Gwalior, India.<br></div><div><br></div></div></div><div class="elided-text"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 7, 2017 at 11:41 AM, B S Bhushan <span dir="ltr"><<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you very very much Dr. Andrea.<div><br></div><div>I have a question sir...</div><div>If I install the QE-6.2 on my supercomputer and run dos.x directly on the NSCF outputs produced using QE-6.1 will it work properly. </div><div>Or I have to do VC-relax and NSCF again using QE-6.2.</div><div><br></div><div>Please suggest... Your answer will save a lot of time for time.</div><div><br></div><div>Thank you so so much for your precious time and knowledge.</div><div> </div><div>Sincerely,</div><div>B S Bhushan</div></div><div class="m_64394283556743969HOEnZb"><div class="m_64394283556743969h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 7, 2017 at 3:45 AM, Vahid Askarpour <span dir="ltr"><<a href="mailto:vh261281@dal.ca" target="_blank">vh261281@dal.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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I think the input to dos.x (I call it <a href="http://dos.in" target="_blank">dos.in</a>) looks like this:
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</div>
<div> &DOS<br>
   outdir='./'<br>
   prefix=‘graphene'<br>
   fildos=‘graphene.dos',<br>
   Emin=-10.0, Emax=16, DeltaE=0.002<br>
/</div>
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</div>
<div>You run dos.x after the nscf run. I think the <a href="http://nscf.in" target="_blank">nscf.in</a> should contain the relaxed structure.</div>
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<div>For the definition of Emin, Emax and DeltaE, see the online dos.x manual.</div>
<div><br>
</div>
<div><br>
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<div>Cheers,</div>
<div><br>
</div>
<div>Vahid</div>
<div><br>
</div>
<div>Vahid Askarpour<br>
Department of Physics and Atmospheric Science<br>
Dalhousie University,<br>
Halifax, NS, Canada</div>
<div><br>
<div>
<blockquote type="cite"><div><div class="m_64394283556743969m_-5923798252834930914h5">
<div>On Nov 6, 2017, at 4:19 PM, B S Bhushan <<a href="mailto:ecebhushan@gmail.com" target="_blank">ecebhushan@gmail.com</a>> wrote:</div>
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<div dir="ltr">Dear Experts,
<div><br>
</div>
<div>I am trying to extract the DOS profiles for some graphene systems using Supercomputing facility.<br>
</div>
<div><br>
</div>
<div>First, I performed VC-relax and then NSCF (I have not manually updated the relaxed coordinates in the nscf input file, since nscf automatically reads them from previous scf run). Then I tried to execute dos.x, however I am getting segmentation
 fault error as shown below.</div>
<div><br>
</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%</div>
<div>
<div>     Program DOS v.6.1 (svn rev. 13369) starts on  6Nov2017 at 23:32:32</div>
<div><br>
</div>
<div>     This program is part of the open-source Quantum ESPRESSO suite</div>
<div>     for quantum simulation of materials; please cite</div>
<div>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div>          URL <a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.or<wbr>g</a>",</div>
<div>     in publications or presentations arising from this work. More details at</div>
<div>     <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.o<wbr>rg/quote</a></div>
<div><br>
</div>
<div>     Parallel version (MPI), running on    16 processors</div>
<div>     R & G space division:  proc/nbgrp/npool/nimage =      16</div>
<div><br>
</div>
<div>   Info: using nr1, nr2, nr3 values from input</div>
<div><br>
</div>
<div>   Info: using nr1, nr2, nr3 values from input</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>Image              PC                Routine            Line        Source</div>
<div>dos.x              000000000073A4B1  qexml_module_mp_q        3753  qexml.f90</div>
<div>dos.x              000000000055AD27  pw_restart_mp_rea        2101  pw_restart.f90</div>
<div>dos.x              00000000005579E4  pw_restart_mp_pw_        1057  pw_restart.f90</div>
<div>dos.x              000000000040A828  read_xml_file_            240  read_file.f90</div>
<div>dos.x              0000000000406331  MAIN__                     95  dos.f90</div>
<div>dos.x              000000000040621C  Unknown               Unknown  Unknown</div>
<div>libc.so.6          0000003FF541ECDD  Unknown               Unknown  Unknown</div>
<div>dos.x              0000000000406119  Unknown               Unknown  Unknown</div>
</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%</div>
<div><br>
</div>
<div><br>
</div>
<div>I am not getting any error, if I run dos.x directly after vc-relax. However, If I run dos.x after NSCF the error appears.</div>
<div><br>
</div>
<div>The input script for vc-relax, nscf are attached with the mail here.</div>
<div><br>
</div>
<div>I thank you very much for your precious time and knowledge.</div>
<div><br>
</div>
<div><br>
</div>
<div>Sincerely,</div>
<div>B S Bhushan</div>
<div>Ph.D Scholar,</div>
<div>ABV-IIITM Gwalior, India.</div>
<div><br>
</div>
<div><br>
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</div></div><span id="m_64394283556743969m_-5923798252834930914m_7435531516736988890cid:A4E30279-FA14-46BB-8E02-CEFEABC41D9D"><<a href="http://graphene.in" target="_blank">graphene.in</a>></span><span id="m_64394283556743969m_-5923798252834930914m_7435531516736988890cid:75617D83-8A3A-4958-B99C-36D907D8EC3B"><<a href="http://graphene_nscf.in" target="_blank">graphene_nscf.in</a><wbr>></span>_____________________________<wbr>__________________<br>
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</blockquote>
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