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

[Vivekanand Shukla]

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.


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Sincerely
Vivek
Postdoctoral Researcher
Technical University Dresden

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