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 <[email protected] > <mailto:[email protected]>> 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 <[email protected] >> <mailto:[email protected]>> 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 >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
