[QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

[Iurii TIMROV]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Vivekanand Shukla <vivekanand.shukla at chalmers.se>
Sent: Friday, November 25, 2022 4:34:20 PM
To: users at lists.quantum-espresso.org
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>

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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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