[Pw_forum] dos.x : segmentation fault occurred

[Lorenzo Paulatto]

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