[Pw_forum] Hubbard U
Tommaso Francese
neutrinofrancese at gmail.com
Fri May 16 10:40:54 CEST 2014
Dear all,
as you suggested, i try to follow your tutorial for the Hubbard U coefficients determination, but i have some practical difficulties.
Summarizing, i proceded as follow:
step 1)—> i have done a simple SCF with very low coefficients for Hubbard_U1 and Hubbard_U2, enabling the wavefunction separate collection (wf_collect) ;
step 2)—> i have performed some SCF, restarting from the charge file stored previously, introducing some fluctuation values in Hubbard_alpha (?), is it correct?
the problem is at this point: do i need to rename every scf-file in which i performed a different perturbation? How can i, in the next step, “recall” the different perturbation that i performed previously?
At this point is obvious that i don’t know also how to calculate the response functions and so, obtaining the Hubbard U coefficient.
Can someone help me?
Thanks a lot,
Tommaso,
Università Cà Foscari of Venice
More information about the users
mailing list