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

[Paolo Giannozzi]

Are you using an old version of the Intel compiler? Some versions have a
problem leading to a crash when an xml file with DFT+U information is read.

Paolo

On Tue, Jan 4, 2022 at 7:53 AM deepti rajpoot <deeptirajpoot03 at 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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