[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



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