Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

[deepti rajpoot]

Sir, I am using Intel-2018. Is there any way to solve this problem using Intel-2018 in QE-6.6/6.5?   Thank you     On Tue, Jan 4, 2022 at 12:22 PM deepti rajpoot <deeptirajpoo...@gmail.com> wrote: Dear users, I am facing issues in running NSCF and PDOS calculations using Q.E.6.6/6.5. I am getting a segmentation fault in the error file. I am trying to do a PDOS calculation for a large system (44 atoms) with a vacuum (12 ang.) and Hubbard U value. SCF is running fine but then I am getting the following error during NSF and PDOS (even the same k-points in NSCF as SCF giving the same error). I would be grateful for your help on this matter. I have checked other systems that are working fine with 6.6/6.5 so please give me some hints for this system-related problem.          Program PROJWFC v.6.6 starts on  4Jan2022 at 13:15:52      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);          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);           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    32 processors      MPI processes distributed on     1 nodes      R & G space division:  proc/nbgrp/npool/nimage =      32      Fft bands division:     nmany     =       1      Reading xml data from directory:      ./tmp/1%_AO_12_sur_scf.save/     Thank you Yours Sincerely, Deepti Rajpoot Research Scholar Indian Institute of Science Education and Research Bhopal Bhopal, Madhya Pradesh, India ᐧ

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