[QE-users] Relaxation on LaTe3

[Chiara Cignarella]

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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