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

[Paolo Giannozzi]

Try the newest QE version (v.7.0). If you still have the same problem,
please report it in such a way that it can be reproduced.

Paolo


On Tue, Jan 4, 2022 at 3:42 PM deepti rajpoot <deeptirajpoot03 at gmail.com>
wrote:

> I am using Intel-2019 also but same problem with this compiler.
> ᐧ
>
> On Tue, Jan 4, 2022 at 7:52 PM deepti rajpoot <deeptirajpoot03 at gmail.com>
> wrote:
>
>> 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 <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
>>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220104/2806c17c/attachment.html>