[Pw_forum] dos.x : segmentation fault occurred

[B S Bhushan]

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> wrote:

> I think the input to dos.x (I call it 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 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> 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",
>      in publications or presentations arising from this work. More details
> at
>      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.
>
>
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