Ok... Thank you very much Dr. Lorenzo.
On Tue, Nov 7, 2017 at 1:38 PM, Lorenzo Paulatto <paul...@gmail.com> wrote: > 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 <vh261...@dal.ca > > <mailto:vh261...@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 <ecebhus...@gmail.com > >> <mailto: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 > >> <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>>__________________________________ > _____________ > >> Pw_forum mailing list > >> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> > >> http://pwscf.org/mailman/listinfo/pw_forum > >> <http://pwscf.org/mailman/listinfo/pw_forum> > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> > > http://pwscf.org/mailman/listinfo/pw_forum > > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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