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 <chmo...@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.gianno...@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 <deeptirajpoo...@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 <deeptirajpoo...@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 <
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 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
_______________________________________________
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
--
Patrizio Graziosi, PhD
Research Scientist
CNR - ISMN
Institute for the Study of Nanostructured Materials
_______________________________________________
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users mailing list users@lists.quantum-espresso.org
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