9776217432
De: users en nombre de Iurii TIMROV
via users
Enviado: lunes, 14 de febrero de 2022 3:53
Para: users@lists.quantum-espresso.org
Asunto: Re: [QE-users] convergence NOT achieved using DFT+U
Dear William,
Do not forget to indicate your affiliation when
users
Enviado: lunes, 14 de febrero de 2022 3:53
Para: users@lists.quantum-espresso.org
Asunto: Re: [QE-users] convergence NOT achieved using DFT+U
Dear William,
Do not forget to indicate your affiliation when posting on this forum.
> Hubbard_U(1) = 3.4 (this value I took from a paper: Ay
On Mon, Feb 14, 2022 at 10:53 AM Iurii TIMROV via users <
users@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
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http://people.epfl.ch/265334
From: users on behalf of Antonio
Pancho Ramirez
Sent: Monday, February 14, 2022 10:27:42 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] convergence NOT achieved using DFT+U
Dear Members,
I have been work
Dear Members,
I have been working with LiCoO2 and CoO2, performing DFT calculation to
determine the intercalation potential. However, when it comes to CoO2 after
adding the Hubbard correction (DFT+U) convergences cannot be reached. I have
just added two lines to the original input file:
