QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on October 4, 2013, 12:50

Title: increasing layers in the electrode part of the central region
Post by: Sabyasachi Sen on October 4, 2013, 12:50
During transport calculation through a two-probe system, such as, Au(111)-molecule-Au(111); number of Au atomic layer is three in the central region. Is it possible to increase the number of layers in electrode part of the central region. If possible, kindly intimate me the related keyword/script to be use.
Title: Re: increasing layers in the electrode part of the central region
Post by: Anders Blom on October 5, 2013, 00:11
It's very simple in the Builder in ATK 12.8 and later. Open the device geometry there and then go to Device tools>Central region size.
Title: Re: increasing layers in the electrode part of the central region
Post by: Sabyasachi Sen on October 5, 2013, 07:49
Thanks for the reply.  I haved Opened the device geometry and then went to Device tools>Central region size. However, with the .nc file or .py file of my two probe system, the central region size window becomes inactive.
Title: Re: increasing layers in the electrode part of the central region
Post by: Anders Blom on October 5, 2013, 23:07
Ah yes, you did mention you have 3 layers in the electrode and also in the surface. Then you need a special trick. You need to create a temporary system which is a BulkConfiguration consisting of left electrode + central region + right electrode. Now you can open this in Device Tools>Device from Bulk. Then, after this, you can open Central Region Size and reduce the surface from 6 to 5 or 4 layers, as desired.

It's fairly each to achieve the temporary system.