Thank you so much for your reply.
[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&;> 09/20/19, 12:57:19 AM On Fri, Sep 20, 2019 at 12:44 AM Nick Papior <[email protected]> wrote: > 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 < > [email protected]>: > >> 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 < >> [email protected]> 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 >
