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<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 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<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum
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