[QE-users] Relaxation on LaTe3

[Alejandro Lasso Castillo]

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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