[Pw_forum] dos.x : segmentation fault occurred

[B S Bhushan]

Ok...

Thank you very much Dr. Lorenzo.

On Tue, Nov 7, 2017 at 1:38 PM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> no need to do vc-relax: you do scf with the final crystal geometry, than
> nscf
>
> On 07/11/17 07:11, B S Bhushan wrote:
> > Thank you very very much Dr. Andrea.
> >
> > I have a question sir...
> > 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.
> > Or I have to do VC-relax and NSCF again using QE-6.2.
> >
> > Please suggest... Your answer will save a lot of time for time.
> >
> > Thank you so so much for your precious time and knowledge.
> > Sincerely,
> > B S Bhushan
> >
> > On Tue, Nov 7, 2017 at 3:45 AM, Vahid Askarpour <vh261281 at dal.ca
> > <mailto:vh261281 at dal.ca>> wrote:
> >
> >     I think the input to dos.x (I call it dos.in <http://dos.in>) looks
> >     like this:
> >
> >       &DOS
> >         outdir='./'
> >         prefix=‘graphene'
> >         fildos=‘graphene.dos',
> >         Emin=-10.0, Emax=16, DeltaE=0.002
> >     /
> >
> >     You run dos.x after the nscf run. I think the nscf.in
> >     <http://nscf.in> should contain the relaxed structure.
> >
> >     For the definition of Emin, Emax and DeltaE, see the online dos.x
> >     manual.
> >
> >
> >     Cheers,
> >
> >     Vahid
> >
> >     Vahid Askarpour
> >     Department of Physics and Atmospheric Science
> >     Dalhousie University,
> >     Halifax, NS, Canada
> >
> >>     On Nov 6, 2017, at 4:19 PM, B S Bhushan <ecebhushan at gmail.com
> >>     <mailto:ecebhushan at gmail.com>> wrote:
> >>
> >>     Dear Experts,
> >>
> >>     I am trying to extract the DOS profiles for some graphene systems
> >>     using Supercomputing facility.
> >>
> >>     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.
> >>
> >>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>          Program DOS v.6.1 (svn rev. 13369) starts on  6Nov2017 at
> >>     23:32:32
> >>
> >>          This program is part of the open-source Quantum ESPRESSO suite
> >>          for quantum simulation of materials; please cite
> >>              "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> >>     (2009);
> >>               URL http://www.quantum-espresso.org
> >>     <http://www.quantum-espresso.org/>",
> >>          in publications or presentations arising from this work. More
> >>     details at
> >>     http://www.quantum-espresso.org/quote
> >>     <http://www.quantum-espresso.org/quote>
> >>
> >>          Parallel version (MPI), running on    16 processors
> >>          R & G space division:  proc/nbgrp/npool/nimage =      16
> >>
> >>        Info: using nr1, nr2, nr3 values from input
> >>
> >>        Info: using nr1, nr2, nr3 values from input
> >>     forrtl: severe (174): SIGSEGV, segmentation fault occurred
> >>     Image              PC                Routine            Line
> >>       Source
> >>     dos.x              000000000073A4B1  qexml_module_mp_q
> >>     3753  qexml.f90
> >>     dos.x              000000000055AD27  pw_restart_mp_rea
> >>     2101  pw_restart.f90
> >>     dos.x              00000000005579E4  pw_restart_mp_pw_
> >>     1057  pw_restart.f90
> >>     dos.x              000000000040A828  read_xml_file_
> >>     240  read_file.f90
> >>     dos.x              0000000000406331  MAIN__
> >>      95  dos.f90
> >>     dos.x              000000000040621C  Unknown
> >>      Unknown  Unknown
> >>     libc.so.6          0000003FF541ECDD  Unknown
> >>      Unknown  Unknown
> >>     dos.x              0000000000406119  Unknown
> >>      Unknown  Unknown
> >>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>
> >>     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.
> >>
> >>     The input script for vc-relax, nscf are attached with the mail here.
> >>
> >>     I thank you very much for your precious time and knowledge.
> >>
> >>
> >>     Sincerely,
> >>     B S Bhushan
> >>     Ph.D Scholar,
> >>     ABV-IIITM Gwalior, India.
> >>
> >>
> >>     <graphene.in <http://graphene.in>><graphene_nscf.in
> >>     <http://graphene_nscf.in>>__________________________________
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>
> --
> Lorenzo Paulatto - Paris
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