QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: lknife_ATK on December 10, 2019, 08:06
-
Dear ATK experts,
I encountered a problem with the "stretch cell" plugin. I made an device based on interfacial structure. Following the tutorial "Advance device relaxation-manual workflow", firstly, I got a relaxed right electrode, which was stretched in the z direction by 1.08578. When I wanted to apply the tensile strain onto the right part of the central region, the plugin "stretch cell" did not work well. I don't know what's the reason. If it is because the strain is too large or if it is because something wrong with the "stretch cell" plugin?
I am using the ATK 2019.03. Attached is the structure. I am looking forward to you kind help!
Best regards,
lknife_ATK
-
I tried to follow the tutorial to see what's the problem.
When I wanted to stretch all the Au atoms in the central region by 0.9925, as said in the tutorial, nothing happend with the corrdinates of the Au atoms, which were expected to be changed after stretching. Can I draw a conclusion that something wrong with the "stretch cell" plugin?
I tried "stretch cell" plugin in VNL-ATK 2019.03 and VNL-ATK 2018.06, neither of them worked well.
I hope that someone can check it and help me with this problem.
Thanks!
-
After being stretched, it seems that the vector C can be changed, but the coordinates of the atoms will not be affected.
Attached is the structure after being stretched in the c direction by 1.1. It was shown that the c vector was increased by 1.1 times after being stretched. However, nothing happend with the selected Au atoms.
-
Thanks for your report. It doesn't work correctly. I will report a bug to developer.
-
This bug is fixed in the 2019.12 release