[QE-users] Query for skip_type and equiv_type for DFT+U+V

[Dr. K. C. Bhamu]

Dear Dr. Iurii (😊),

The ATOMIC_POSITIONS cart of my structure (ferrimagnetic system with ntyp =
3 ) is

ATOMIC_POSITIONS (crystal)
Fe1           0.0000000000       -0.0000000000       -0.0000000000 (four
times)
Fe2           0.3749993721        0.3749993349        0.3750019210 (two
times)
O             0.2454868415        0.2454868399        0.2454949640 (eight
times)

Previously, based on ATOMIC_SPECIES cart, I defined my Hubbard tag as below

  Hubbard_V(1,1,1) = 1.d-8
  Hubbard_V(2,2,1) = 1.d-8
  Hubbard_V(3,3,1) = 1.d-8

In the hp output file, I saw that only one  Fe1 atom was perturbed.

Then I defined below Hubbard tags according to ATOMIC_POSITIONS cart as

  Hubbard_V(1,1,1) = 1.d-8
  Hubbard_V(5,5,1) = 1.d-8
  Hubbard_V(7,7,1) = 1.d-8

which perturbed four atoms

        1      Fe1    55.8450   tau( 1) = (  0.00000  0.00000  0.00000  )
        4      Fe1    55.8450   tau( 4) = (  1.75000  1.01036  0.40825  )
        5      Fe2    55.8450   tau( 5) = (  0.75000  0.43301  0.30619  )
        7      O      15.9994   tau( 7) = (  0.49098  0.28347  0.20045  )

As all Fe will have the same Hubbard parameter (as reported in the
literature for the same system), I would like to skip the perturbation for
atom Fe1(4) and Fe2(5).

Is it okay if I do so?

To skip the perturbation for Fe1(4) and Fe2(5), I have updated below tags
in my hp input file:

skip_type(1)=.true.
skip_type(2)=.true.
equiv_type(1)=1
equiv_type(2)=1
disable_type_analysis=.true.,

Could you please correct me if this modification is correct or not?

Sorry for the list of questions. But I am sure, my these queries will be
helpful for others too.

Thanks and regards

K C Bhamu

Postdoctoral Fellow
University of Ulsan
South Korea
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