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

[deepti rajpoot]

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
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