[QE-users] Hubbard_occ()

[Mahmoud Payami Shabestari]

Dear Iurii,

As you suggested, I downloaded and compiled it from gitlab.

I did not see any changes in my expected results.

In fact, when I use the variable Hubbard_occ with different input values for 
a given system,

the sum of diagonal elements of the starting occ matrix correctly reproduces 
the given value of Hubbard_occ. However, in the selfconsistent stage, the 
occupation matrices converge to the same elements. In the examples of 
test-suite, the chosen values for that variable is a trivial value.

How can one benefit using this variable in DFT+U calculations?



Bests,

Mahmoud





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 Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>
Sent: Tuesday, December 6, 2022 4:22:32 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()


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 user of gitlab, and I do not 
know how to apply the bugfixes on the fly by using something like "patch" 
command. Could anybody please help me in this respect?


Bests,
Mahmoud








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 Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>
Sent: Monday, December 5, 2022 4:32:05 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard_occ()


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),
                 from copy.c(3):
/usr/include/bits/floatn-common.h(214): error: invalid combination of type 
specifiers
  typedef float _Float32;
                ^
+++++++++++++++++++++++=====


Could you please mention which files of 7.1 should be replaced from gitlab 
to fix the problem?


Thank you in advance.
Best regards,
Mahmoud








From: Iurii TIMROV via users <users at lists.quantum-espresso.org>
To: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>, "Quantum ESPRESSO users 
Forum" <users at lists.quantum-espresso.org>
Date: Mon, 5 Dec 2022 14:50:14 +0000
Subject: Re: [QE-users] Hubbard_occ()


> 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 on 
Gitlab about a month ago.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mahmoud 
Payami Shabestari via users <users at lists.quantum-espresso.org>
Sent: Monday, December 5, 2022 3:48:03 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Hubbard_occ()


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, AEOI, Tehran, Iran


Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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