[QE-users] Relaxation on LaTe3

[Md. Jahid Hasan Sagor]

You can change the press_conv_thr (under &CELL) to a lower value (e.g.
0.05, which by default 0.5) and check if it improves

Best
Hasan
PhD Student (UMaine)

On Wed, Jun 12, 2024 at 11:36 AM Alejandro Lasso Castillo via users <
users at lists.quantum-espresso.org> wrote:

> Dear Chiara,
>
> I check also the total force, but I do not see how this can help me. As
> you can see in the following lines my largest force is of the order of
> 6d-05 and not less that 1d-05, as I want.
>
>      atom    1 type  1   force =     0.00000000   -0.00000721   -0.00000000
>      atom    2 type  2   force =     0.00000000    0.00001855   -0.00000000
>      atom    3 type  2   force =     0.00000000    0.00006647   -0.00000000
>      atom    4 type  2   force =     0.00000000   -0.00001473    0.00000000
>      atom    5 type  1   force =     0.00000000    0.00000721    0.00000000
>      atom    6 type  2   force =     0.00000000   -0.00001855    0.00000000
>      atom    7 type  2   force =     0.00000000   -0.00006647    0.00000000
>      atom    8 type  2   force =     0.00000000    0.00001473   -0.00000000
>      atom    9 type  1   force =     0.00000000   -0.00000716    0.00000000
>      atom   10 type  2   force =     0.00000000    0.00001852   -0.00000000
>      atom   11 type  2   force =     0.00000000    0.00006646   -0.00000000
>      atom   12 type  2   force =     0.00000000   -0.00001476   -0.00000000
>      atom   13 type  1   force =     0.00000000    0.00000716   -0.00000000
>      atom   14 type  2   force =     0.00000000   -0.00001852    0.00000000
>      atom   15 type  2   force =     0.00000000   -0.00006646    0.00000000
>      atom   16 type  2   force =     0.00000000    0.00001476    0.00000000
>
>      Total force =     0.000142     Total SCF correction =     0.000000
>
>
> Thank you for your help. Best regards,
>
> *Alejandro Lasso Castillo*
> *Erasmus Mundus Joint Master Student*
> *Quantum Science and Technologies (QUARMEN)*
>
> ------------------------------
> *De: *"Chiara Cignarella" <chiara.cignarella at epfl.ch>
> *Para: *"Alejandro Lasso Castillo" <
> alejandro.lasso-castillo at universite-paris-saclay.fr>, "Quantum ESPRESSO
> users Forum" <users at lists.quantum-espresso.org>
> *Enviados: *Miércoles, 12 de Junio 2024 17:15:33
> *Asunto: *Re: Relaxation on LaTe3
>
> Dear Alejandro,
>
>
> the threshold for the forces is for forces on each atom, not the total
> force.
>
> Did you check also that?
>
>
>
> Best regards
>
> Chiara Cignarella
>
>
> ----------------------------------
>
> PhD student
>
> EPFL, MED 2 1023
>
> Lausanne
> ------------------------------
> *Da:* users <users-bounces at lists.quantum-espresso.org> per conto di
> Alejandro Lasso Castillo via users <users at lists.quantum-espresso.org>
> *Inviato:* mercoledì 12 giugno 2024 16:59:55
> *A:* users
> *Oggetto:* [QE-users] Relaxation on LaTe3
>
> Dear users,
>
> I am currently trying to perform phonon calculations on LaTe3, and one
> keypoint in order to have good results is a very well relaxed structure.
> For this purpose I use a force threshold of 1d-05 (see input file attached).
>
> However, I find that it is very difficult to achieve this threshold (and
> it becomes harder when increasing the density of k-points). For a k-grid of
> 12 x 2 x 12 I try to relax the structure and eventually the bfgs algorithm
> gets stuck
> into the same three configurations. My strategy so far has been to
> reintroduce the best structure from the output into the input file and
> relaunch it but I can not achieve forces less than 6d-05.
>
> I ask you for some advice in order to achieve my threshold in case you
> have some experience with this kind of materials.
>
> *Alejandro Lasso Castillo*
> *Erasmus Mundus Joint Master Student*
> *Quantum Science and Technologies (QUARMEN)*
>
>
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