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 electrode length.
Den ons. 18. sep. 2019 kl. 22.01 skrev Ziba Torkashvand < zi.torkashv...@gmail.com>: > 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 > connected to the channel from two ends but in my system electrodes are on > the channel and the bond length must be relaxed. I want to ask which layers > must be constrained and the remainder must be relaxed. > > > Thanks, > Ziba Torkashvand > [image: Mailtrack] > <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > Sender > notified by > Mailtrack > <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > 09/18/19, > 05:50:06 PM > > On Sun, Sep 15, 2019 at 1:02 PM Ziba Torkashvand <zi.torkashv...@gmail.com> > wrote: > >> 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 change in size just in the z-direction and the vacuums in x >> and y are constant. >> >> Thank a lot, >> Ziba Torkashvand >> >> >> [image: Mailtrack] >> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> >> Sender >> notified by >> Mailtrack >> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> >> 09/15/19, >> 12:39:35 PM >> > -- Kind regards Nick
