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

[Charlie Montross]

Dear Prof Giannozzi,

I am a metallurgist (like the old fashioned type that heat and beat metals
and cast molten steel) and I am trying to shift careers. Being unemployed
is not fun.

Last year, I followed the recipes I found recommended on the internet and
loaded and compiled the QE v6.9.
Since there are bugs in this version, I would like to remove QE v6.9 and
load and compile the latest version v7.0
I am using Ubuntu 20 as an operating system / language, which I do not know
at all. Are there any particular phrases / commands that I can use to
completely remove v6.9? Or is this unnecessary?

Thanks for your help.

Charlie Montross

On Tue, Jan 4, 2022 at 7:01 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>
> _______________________________________________
> 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
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