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

[patrizio.graziosi at cnr.it]

Hi Charlie,

I see your position is "challenging", to say.

I'm quite hopeless with command line but you can find sth useful here  
https://www.howtogeek.com/229699/how-to-uninstall-software-using-the-command-line-in-linux/. However, I can suggest you to open a new ticket on the topic rather than answering an email on another  
one.

Btw, I'd suggest you to browse around also https://www.aiida.net/ and  
https://nanohub.org/ , you might find sth useful and perhaps also the  
possibility to run calculation on their cluster where the codes are  
already installed/compiled, and you could also have a graphical  
interface which sometimes can help.

Good luck

Patrizio



Charlie Montross <chmont2 at pdx.edu> ha scritto:

> 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



-- 

Patrizio Graziosi, PhD

Research Scientist

CNR - ISMN
Institute for the Study of Nanostructured Materials