How to make a model from other soft

[QW2008]

Sometimes we want to study a single nanowire with defects such as stacking fault or distorted by stain. We hope use other soft to built the model and input them into VNL.
Is there any soft that can do this work?
Many thanks.

[Nordland]

I am not sure there exist any other program for building nanowires,
but it is possible to build structures in external programs and input them into VNL.

However I have made a python builder for atomic wires, that can create defects and strains,
if it has any value for you, I can try to find it.

[Nordland]

And by the way do you have access to the newest version of VNL?

[rosen]

I think the python builder will be useful for us to build the nanowires.

[QW2008]

I am not sure there exist any other program for building nanowires,
but it is possible to build structures in external programs and input them into VNL.

However I have made a python builder for atomic wires, that can create defects and strains,
if it has any value for you, I can try to find it.

That's wonderful. Can you send it to me? (mail chengspring@msn.com) Many thanks.

[QW2008]

And by the way do you have access to the newest version of VNL?

No. But the newest version of VNL can be used by applying a temporary licience.

[Nordland]

I have reworked a old atomic chain builder, I found.

I have attached it below, feel free to use.

The script should be adjusted to your needs, but no worry the script should be self-explained,
and it can be edited straight forward. When you are done, you can either drag and drop into the VNL
in order to visualize it or perform a calculation on the wire.

Below is a picture from VNL of a very strained gold wire with a Hydrogen defect causing some buckling in the middle.

[Nordland]

I tried to do a little case study with the script and I tryed to simulated how the transmission spectrum depends on the strain of a lithium wire.

I tried to strain a perfect lithium wire by straining it by 1 Ang to 3 Ang over at distance of 5 atoms, and then took a look at how this effect the transmission spectrum.
I have attached the result in a little graph below.

[QW2008]

Thanks Nordland.
I have learn much from you.