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 <vh261...@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 <ecebhus...@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. > > > <graphene.in><graphene_nscf.in>_____________________________ > __________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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