[Pw_forum] dos.x : segmentation fault occurred

[Andrea Ferretti]

Dear Bhushan,

I think in general you won't be able to run postproc from QE-6.2 on top of 
datasets produced by QE-6.1, because the default fmt is different.
Then, if you force the QEXML format (setting -D__OLDXML in 
make.inc) in QE-6.2, the fmt is ideally compatible with QE-6.1, but the 
6.1 problem reappears...

So, as far as I understand, the options are the following:

(1) re-run everything using QE-6.2
or
(2) apply the patch I sent to QE-6.1 and run dos.x
or
(3) take the vc-relax results from 6.1 (final coordinates and lattice),
     and re-run a simple scf+nscf+dos using QE-6.2
     (needs a bit of human work on the input but can save time if your
      systems are large or many)

take care
Andrea

> 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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-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it