Hello
I was compiling QE .7.0 with Intel Compiler(
Intel Parallel Studio XE 2019 Update 5 Cluster Edition
) on Ubuntu version 22.04 but unfortunately I encountered the following error.
Can anyone suggest a solution without downgrading the Ubuntu version to 20.04.
Thanks for any reply
I used t
Dear Iurii,
You are right.
I have to be certain about the correct use of features in the code. Maybe I
am not doing so for Hubbard_occ?!
It seems generating pseudopotentials with different occupations for Hubbard
orbitals is a straightforward task for me, and then, by default the code
reads i
I would try to download the latest QE version from Gitlab and try again. How do
you benchmark whether the code behaves as expected or not? Do you have a
reference with the older version of QE?
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss F
Dear Iurii,
The errors mentioned in previous post was a "gcc" problem and solved; please
ignore it.
I applied the bugfixes in the mentioned links, but nothing new results
happened!
The fixes was all about the "-ve" and "+ve" values for Hubbard_occ.
One other question: I am not a professional
Dear all,
Is it possible to run QE-GPU on Nvidia GTX 1650?
Best regards,
Marko Boskovic
University of Belgrade
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The Quantum ESPRESSO community stands by the Ukrainian
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> Could you please mention which files of 7.1 should be replaced from gitlab to
> fix the problem?
https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs
https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Mater
Dear Iurii,
Hi.
Thank you so much for your kind prompt response.
I used the development version of PW at gitlab, but encountered the
following error message:
===
In file included from /usr/include/bits/floatn.h(119),
from /usr/include/stdio.h(406),
> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading
> the occupation from pseudopotential. It seems that it is not functioning
> yet?! I get the same results for different values of Hubbard_occ.
There is a bug in QE-7.1. It has been fixed in the development version o
Dear All,
I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override
reading the occupation from pseudopotential. It seems that it is not
functioning yet?! I get the same results for different values of
Hubbard_occ.
Any comment is highly appreciated.
Bests,
Mahmoud Payami
NSTRI