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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