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

[Niharika Joshi]

Dear Bhamu sir, 
I have never done convergence for U+V. 
However I have done convergence of U and I did it in the similar fashion as you have described. 
Only one check...when you said that you did a fresh calculation with Hubbard_parameters='file' , 
you meant you again performed vc-relax and then an scf, right? 

Best regards, 
Niharika 


From: kcbhamu85 at gmail.com 
To: users at lists.quantum-espresso.org 
Sent: Wednesday, November 24, 2021 1:02:31 PM 
Subject: [QE-users] Need some comments on my U+V values obtained using self-consistently 

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 [ http://parameters.in/ | 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 [ http://parameters.in/ | 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 





_______________________________________________ 
Quantum ESPRESSO is supported by MaX (www.max-centre.eu) 
users mailing list users at lists.quantum-espresso.org 
https://lists.quantum-espresso.org/mailman/listinfo/users 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211124/770afc07/attachment.html>