# Re: [QE-users] Relaxation on LaTe3

```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.cignare...@epfl.ch>
Para: "Alejandro Lasso Castillo"
<alejandro.lasso-casti...@universite-paris-saclay.fr>, "Quantum ESPRESSO users
Forum" <users@lists.quantum-espresso.org>
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-boun...@lists.quantum-espresso.org> per conto di Alejandro
Lasso Castillo via users <users@lists.quantum-espresso.org>
Inviato: mercoledÃ¬ 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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