QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on June 8, 2016, 12:30

Title: Stretch Cell
Post by: Dipankar Saha on June 8, 2016, 12:30

Hello,
Regarding the "Bulk Rigid Relaxation of the interface central region"_

Why it's required to stretch the cell (to add vacuum), say in Z-direction...? Won't I be able to create electrode extensions....if I don't do so...??!!

Best_
Dipankar

Title: Re: Stretch Cell
Post by: Anders Blom on June 8, 2016, 12:51

This is because the length of the central region in Z is unknown a priori, and having vacuum on the outside and rigid bodies representing the electrodes (or their extensions, at least) allows the algorithm to optimize the length of internal part of the central region in Z.

Title: Re: Stretch Cell
Post by: Dipankar Saha on June 8, 2016, 14:55

Okay... I understand.... / Thank you Anders ..... :)