<div dir="ltr">Ok...<div><br></div><div>Thank you very much Dr. Lorenzo.   </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 7, 2017 at 1:38 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">no need to do vc-relax: you do scf with the final crystal geometry, than<br>
nscf<br>
<span class=""><br>
On 07/11/17 07:11, B S Bhushan wrote:<br>
> Thank you very very much Dr. Andrea.<br>
><br>
> I have a question sir...<br>
> If I install the QE-6.2 on my supercomputer and run dos.x directly on<br>
> the NSCF outputs produced using QE-6.1 will it work properly.<br>
> Or I have to do VC-relax and NSCF again using QE-6.2.<br>
><br>
> Please suggest... Your answer will save a lot of time for time.<br>
><br>
> Thank you so so much for your precious time and knowledge.<br>
> Sincerely,<br>
> B S Bhushan<br>
><br>
> On Tue, Nov 7, 2017 at 3:45 AM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</a><br>
</span>> <mailto:<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</a>>> wrote:<br>
><br>
>     I think the input to dos.x (I call it <a href="http://dos.in" rel="noreferrer" target="_blank">dos.in</a> <<a href="http://dos.in" rel="noreferrer" target="_blank">http://dos.in</a>>) looks<br>
<span class="">>     like this:<br>
><br>
>       &DOS<br>
>         outdir='./'<br>
>         prefix=‘graphene'<br>
>         fildos=‘graphene.dos',<br>
>         Emin=-10.0, Emax=16, DeltaE=0.002<br>
>     /<br>
><br>
>     You run dos.x after the nscf run. I think the <a href="http://nscf.in" rel="noreferrer" target="_blank">nscf.in</a><br>
</span>>     <<a href="http://nscf.in" rel="noreferrer" target="_blank">http://nscf.in</a>> should contain the relaxed structure.<br>
<span class="">><br>
>     For the definition of Emin, Emax and DeltaE, see the online dos.x<br>
>     manual.<br>
><br>
><br>
>     Cheers,<br>
><br>
>     Vahid<br>
><br>
>     Vahid Askarpour<br>
>     Department of Physics and Atmospheric Science<br>
>     Dalhousie University,<br>
>     Halifax, NS, Canada<br>
><br>
>>     On Nov 6, 2017, at 4:19 PM, B S Bhushan <<a href="mailto:ecebhushan@gmail.com">ecebhushan@gmail.com</a><br>
</span><span class="">>>     <mailto:<a href="mailto:ecebhushan@gmail.com">ecebhushan@gmail.com</a>>> wrote:<br>
>><br>
>>     Dear Experts,<br>
>><br>
>>     I am trying to extract the DOS profiles for some graphene systems<br>
>>     using Supercomputing facility.<br>
>><br>
>>     First, I performed VC-relax and then NSCF (I have not manually<br>
>>     updated the relaxed coordinates in the nscf input file, since nscf<br>
>>     automatically reads them from previous scf run). Then I tried to<br>
>>     execute dos.x, however I am getting segmentation fault error as<br>
>>     shown below.<br>
>><br>
>>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%<br>
>>          Program DOS v.6.1 (svn rev. 13369) starts on  6Nov2017 at<br>
>>     23:32:32<br>
>><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<br>
>>     (2009);<br>
>>               URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a><br>
</span>>>     <<a href="http://www.quantum-espresso.org/" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/</a>>",<br>
<div><div class="h5">>>          in publications or presentations arising from this work. More<br>
>>     details at<br>
>>     <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
>>     <<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a>><br>
>><br>
>>          Parallel version (MPI), running on    16 processors<br>
>>          R & G space division:  proc/nbgrp/npool/nimage =      16<br>
>><br>
>>        Info: using nr1, nr2, nr3 values from input<br>
>><br>
>>        Info: using nr1, nr2, nr3 values from input<br>
>>     forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
>>     Image              PC                Routine            Line<br>
>>       Source<br>
>>     dos.x              000000000073A4B1  qexml_module_mp_q<br>
>>     3753  qexml.f90<br>
>>     dos.x              000000000055AD27  pw_restart_mp_rea<br>
>>     2101  pw_restart.f90<br>
>>     dos.x              00000000005579E4  pw_restart_mp_pw_<br>
>>     1057  pw_restart.f90<br>
>>     dos.x              000000000040A828  read_xml_file_<br>
>>     240  read_file.f90<br>
>>     dos.x              0000000000406331  MAIN__<br>
>>      95  dos.f90<br>
>>     dos.x              000000000040621C  Unknown<br>
>>      Unknown  Unknown<br>
>>     libc.so.6          0000003FF541ECDD  Unknown<br>
>>      Unknown  Unknown<br>
>>     dos.x              0000000000406119  Unknown<br>
>>      Unknown  Unknown<br>
>>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%<br>
>><br>
>><br>
>>     I am not getting any error, if I run dos.x directly after<br>
>>     vc-relax. However, If I run dos.x after NSCF the error appears.<br>
>><br>
>>     The input script for vc-relax, nscf are attached with the mail here.<br>
>><br>
>>     I thank you very much for your precious time and knowledge.<br>
>><br>
>><br>
>>     Sincerely,<br>
>>     B S Bhushan<br>
>>     Ph.D Scholar,<br>
>>     ABV-IIITM Gwalior, India.<br>
>><br>
>><br>
</div></div>>>     <<a href="http://graphene.in" rel="noreferrer" target="_blank">graphene.in</a> <<a href="http://graphene.in" rel="noreferrer" target="_blank">http://graphene.in</a>>><<a href="http://graphene_nscf.in" rel="noreferrer" target="_blank">graphene<wbr>_nscf.in</a><br>
>>     <<a href="http://graphene_nscf.in" rel="noreferrer" target="_blank">http://graphene_nscf.in</a>>>____<wbr>______________________________<wbr>_____________<br>
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<br>
</span><span class="HOEnZb"><font color="#888888">--<br>
Lorenzo Paulatto - Paris<br>
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