Dear Iurii,
Thank you for the reference links. I followed them and ran some tests. It works
with U prediction. However, with CoPS3, I wonder whether even Hubbard's
inclusion is working.
So there is some change. Is it not what you expect?
Problem: Without Hubbard U inclusion lattice parameter comes {a ≠ sqrt(3)*b},
but with the inclusion of U, it should be corrected to more like {a =
sqrt(3)*b}. According to the literature.
The output structure does not hold the monoclinic symmetry; Hubbard U should
help it achieve that. However, I do not get it despite using any Hubbard U.
I also ran calculations with higher convergence criteria but ended up with
similar lattice parameters. I am now running a calculation with ibrav= -12, but
I am wondering if it is the right approach in this system.
Regards
Vivek
TU Dresden
________________________________
From: users <[email protected]> on behalf of Iurii
TIMROV via users <[email protected]>
Sent: Friday, November 25, 2022 5:11:30 PM
To: [email protected]
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in
magnetic system
Dear Vivek,
> I want to predict the self-consistent Hubbard parameter using HP code.
Please have a look here:
https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022
> ...but the structure remains the same.
>From your input and output files I see this:
OLD
CELL_PARAMETERS (angstrom)
5.8969998360 0.0000000000 0.0000000000
0.0000000000 10.2159996033 0.0000000000
-1.9672647655 0.0000000000 6.3670060311
NEW
CELL_PARAMETERS (angstrom)
5.771620672 0.000000000 0.036554788
0.000000000 10.142807293 0.000000000
-1.885622677 0.000000000 6.187226171
So there is some change. It is not what you expect?
> conv_thr = 1.d-6
Try 1.d-10 or even smaller
> forc_conv_thr = 1.d-3
Try forc_conv_thr = 1.d-4 or 1.d-5
and
etot_conv_thr = 1.d-5 or 1.d-6
Have a look also here:
https://www.materialscloud.org/work/tools/qeinputgenerator
HTH
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 <[email protected]> on behalf of Vivekanand
Shukla <[email protected]>
Sent: Friday, November 25, 2022 4:34:20 PM
To: [email protected]
Subject: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic
system
Dear all,
I am trying to run a vc-relax calculation for CoPS3 in bulk with the Hubbard U
parameter. CoPS3 results in off-lattice parameters without Hubbard U. I checked
it with VASP, and it seems realistic. However, in QE, the Hubbard U parameter
has no effect on the lattice parameter. It remains off with or without U. I can
see the Hubbard effect in forces in the output file, but it does not reflect on
the lattice parameter in QE output.
I want to predict the self-consistent Hubbard parameter using HP code. It does
not make sense if I do not get the inclusion of the U parameter right in the
first place. I used QE versions 6.4.1, 6.7, and 7.0 and various convergence
strategies, but the structure remains the same.
Could anyone please suggest anything wrong with the calculation? Please find
one of the input and output files in the attached link.
https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d
[https://cloudstore.zih.tu-dresden.de/core/img/favicon-fb.png]<https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d>
Cloudstore<https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d>
cloudstore.zih.tu-dresden.de
Cloudstore - based on <a href="https://nextcloud.com/\";>Nextcloud</a>
Sincerely
Vivek
Postdoctoral Researcher
Technical University Dresden
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