Nanotube with Cu electrodes

[Anders Blom]

The central region is a separate configuration by itself in the script (variable central_region), so you can just extract it (copy/paste the Python code, for instance) and use it like a regular bulk system.

[perfetti]

1.I think I can simply use the Bulk mode to calculate?
2. I found that the Cu's covalent radii is 117 pm, while that for C is 77 pm. Does that mean the common covalent radii is 77 pm? So I should start at the distance of 0.77 Angstrom?

The central region is a separate configuration by itself in the script (variable central_region), so you can just extract it (copy/paste the Python code, for instance) and use it like a regular bulk system.

[Anders Blom]

1. Well, it depends on what quantities you are looking for. You can't get any transport this way. But yes, if you want to compute it as bulk, then this is what you do.
2. Start...? Ah, this is for varying the distance from the Cu to the CNT? (Forum username not always obvious ) Well, that's a bit too narrow, it might be hard to converge that close, but you can try.

[perfetti]

Yeah I just want to get the distance that makes the system has lowest energy.

1. But I think here what you said by editing the script is equal to switch to the bulk mode, right?
Cause I have to edit the script to make it can be seen in vnl , and I have to edit it the way as bulk mode's script.

 2. Is there any good standard way to decide the optimium distance? I mean, for the starting point?

1. Well, it depends on what quantities you are looking for. You can't get any transport this way. But yes, if you want to compute it as bulk, then this is what you do.
2. Start...? Ah, this is for varying the distance from the Cu to the CNT? (Forum username not always obvious ) Well, that's a bit too narrow, it might be hard to converge that close, but you can try.

[Anders Blom]

1. Correct
2. Well, you have it from the article already...