subject:"Re\: \[QE\-users\] Problem with NSCF and PDOS calculations \(with vacuum\)"

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

2022-01-05 Thread patrizio . graziosi

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 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
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
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
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 <
deeptirajpoo...@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 on32 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@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

___
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users mailing list users@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

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

2022-01-04 Thread 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 
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 
> 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 
>> 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 <
>>> deeptirajpoo...@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 on32 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@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@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

2022-01-04 Thread 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 
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 
> 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 
>> 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 on32 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@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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

2022-01-04 Thread deepti rajpoot

I am using Intel-2019 also but same problem with this compiler.
ᐧ

On Tue, Jan 4, 2022 at 7:52 PM deepti rajpoot 
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 
> 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 on32 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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

2022-01-04 Thread deepti rajpoot

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 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 youYours Sincerely,Deepti RajpootResearch ScholarIndian Institute of Science Education and Research BhopalBhopal, Madhya Pradesh,Indiaᐧ
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

2022-01-04 Thread Deepti Rajpoot

Sir, I am using Intel-2018.Is there any way to solve this problem using Intel-2018 compiler with 6.6/6.5? Thank you Sent from Mail for Windows From: deepti rajpootSent: Tuesday, January 4, 2022 12:22 PMTo: users@lists.quantum-espresso.orgSubject: Problem with NSCF and PDOS calculations (with vacuum) 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 youYours Sincerely,Deepti RajpootResearch ScholarIndian Institute of Science Education and Research BhopalBhopal, Madhya Pradesh,Indiaᐧ
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

2022-01-04 Thread 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 
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 on32 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@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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

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

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

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

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

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

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

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