[Pw_forum] dos.x : segmentation fault occurred

[Vahid Askarpour]

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<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

     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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