[QE-users] Need some comments on my U+V values obtained using self-consistently

[Dr. K. C. Bhamu]

Dear Dr.  Lurii,
I could manage the HP code to obtain U+V value for my system.
Could you please comment on my approach and value obtained as mentioned
below?


1. vc-relax with PBE (with all converged parameters of the input file, like
ecut, k-points...).
2.(i): Using optimized geometry of step-1

calculation = 'relax' ;  nspin=2
  starting_magnetization(1) =   0.8;   starting_magnetization(2) =   -0.8
;   starting_magnetization(3) =   0.0
  lda_plus_u = .true., ;   lda_plus_u_kind = 2, ;   U_projection_type =
'ortho-atomic',
  Hubbard_V(1,1,1) = 1.d-8;   Hubbard_V(2,2,1) = 1.d-8 ;   Hubbard_V(3,3,1)
= 1.d-8
!   Hubbard_parameters = 'file'

*head pwscf.Hubbard_parameters.dat*
site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
         1        1    Fe1     1      1         Fe1        4.6800
         2        1    Fe1     1      1         Fe1        4.6800
         3        1    Fe1     1      1         Fe1        4.6800
         4        1    Fe1     1      1         Fe1        4.6795

*grep '1        1' parameters.out*
dir1/parameters.out:     1        1       4.6800

2.(ii) In a fresh directory with parameters.in of previous step.
kept all the parameters as such except
 !  Hubbard_V(1,1,1) = 1.d-8;   !   Hubbard_V(2,2,1) = 1.d-8 ;   !
Hubbard_V(3,3,1) = 1.d-8
Hubbard_parameters = 'file'

*head pwscf.Hubbard_parameters.dat*
site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
         1        1    Fe1     1      1         Fe1        5.0513
         2        1    Fe1     1      1         Fe1        5.0513
         3        1    Fe1     1      1         Fe1        5.0513
         4        1    Fe1     1      1         Fe1        5.0514
*grep '1        1' parameters.out*
parameters.out:     1        1       5.0513

2.(iii) In a fresh directory with parameters.in of previous step.
kept all the parameters as such except
 !   Hubbard_V(1,1,1) = 1.d-8;   !   Hubbard_V(2,2,1) = 1.d-8 ;   !
 Hubbard_V(3,3,1) = 1.d-8
Hubbard_parameters = 'file'
*head pwscf.Hubbard_parameters.dat*
site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
         1        1    Fe1     1      1         Fe1        5.0651
         2        1    Fe1     1      1         Fe1        5.0651
         3        1    Fe1     1      1         Fe1        5.0651
         4        1    Fe1     1      1         Fe1        5.0651

*grep '1        1' parameters.out*
parameters.out:     1        1       5.0651



   1. Do you think, I have followed a correct approach to get
   the converged U+V value?
   2. Do you think, the value I obtained for U+V is a converged value?


I am looking forward to hearing from you.

Regards
Bhamu
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