Re: [SIESTA-L] Device Relaxation malfunction

Thank you Professor Garcia for your useful notes. I'm using CG algorithm and actually, I have chosen lower DM tolerance to minimize the relaxation time. Now, I will try to increase it to 10^-5 and see the result. [image: Mailtrack]

Re: [SIESTA-L] Device Relaxation malfunction

Hi, A few things to note (others might be at work): - Your DM tolerance might be too coarse, leading to inaccurate forces and patchy relaxation convergence. - You do not say which relaxation algorithm you are using. You might try the "quenched molecular dynamics" approach mentioned at the end

[SIESTA-L] Device Relaxation malfunction

Dear all siesta users, I'm trying to relax my structure as a device for transport calculations. The problem is at first the max force is decreasing but after few steps, it starts to increase the force as Max 0.079799 Max 0.079719 Max 0.079560 Max 0.079341 Max 0.096854 Max 0.165617 Max 0.283777 I

Re: [SIESTA-L] Device Relaxation

Thank you so much for your reply. [image: Mailtrack] Sender notified by Mailtrack 09/20/19, 12:57:19 AM On Fri, Sep 20,

Re: [SIESTA-L] Device Relaxation

Essentially you need to add so many electrode layers that the relaxation does not induce changes in the layers closest to the electrode. You can test the effect by adding more electrode layers and changing what you constrain. You want the physical properties to be converged as a function of

Re: [SIESTA-L] Device Relaxation

In fact, my device is a monolayer hexagonal system which I want to put two three-layer bulk electrodes on it. In the previous questions and answers, I saw that relaxation of the electrodes is not necessary but there is some difference between those systems and mine. In those cases, electrodes are

[SIESTA-L] Device Relaxation

Dear Siesta users, my question is about device relaxation like in paper https://nanoscalereslett.springeropen.com/articles/10.1186/s11671-016-1673-5 I want to ask about the steps and geometry constraints. Furthermore, I want to know how can I constraints lattice vectors in what the device will