[QE-users] convergence NOT achieved using DFT+U

[Paolo Giannozzi]

On Mon, Feb 14, 2022 at 10:53 AM Iurii TIMROV via users <
users at lists.quantum-espresso.org> wrote:

> conv_thr        =  1e-5
>
> This is too large. You should use 1e-10 -- 1e-15
>
It depends upon which quantities one wants to calculate. 1e-5 is definitely
too large except for quick and dirty tests, but I think 1e-8 is typically
sufficient for total energies and structural properties

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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