[QE-users] hp.x with finite U

[Mpayami]

Dear Chris,

Hi.
Thank you for your comment.
In fact I was thinking about the "Protocol" (Fig. 1) of paper: I. Timrov et. al., PRB 103, 045141 (2021), with the same meaning as you mentioned.
But, the procedure U_in,i --> U_out,i = U_in, i+1 --> U_out, i+1, . . . does not seem to be a practical one, as we see generating each U is very time consuming. By the way, my problem in the previous post was that the unperturbed system was metallic and I was worring about convergency of Chi. However, I noticed that the method is extended also for metals.
Thank you again.

Cheers,
Mahmoud



----- Original Message -----
From: Christoph Wolf (wolf.christoph at qns.science)
Date: 25/12/1401 14:43
To: Quantum Espresso users Forum (users at lists.quantum-espresso.org)
Subject: Re: [QE-users] hp.x with finite U



Hi Mahmoud, 

I believe the "output U" does depend on the "input U" - but only to a small degree. You can study it by performing a loop updating U_in and checking the value of U_out:

#i U_in U_out
1 1D-10 7.5154
2 7.5154 7.3759
3 7.3759 7.2442
4 7.2442 7.3925
5 7.3925 7.3820

HTH!
Chris
--IBS Center for Quantum Nanoscience
Seoul, South Korea




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