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