QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: QW2008 on December 20, 2008, 10:54

Title: How to make a model from other soft
Post by: QW2008 on December 20, 2008, 10:54

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.

Title: Re: How to make a model from other soft
Post by: Nordland on December 21, 2008, 19:30

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.

Title: Re: How to make a model from other soft
Post by: Nordland on December 21, 2008, 19:54

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

Title: Re: How to make a model from other soft
Post by: rosen on December 22, 2008, 03:27

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

Title: Re: How to make a model from other soft
Post by: QW2008 on December 22, 2008, 11:23

Quote from: Nordland on December 21, 2008, 19:30

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.

Title: Re: How to make a model from other soft
Post by: QW2008 on December 22, 2008, 11:26

Quote from: Nordland on December 21, 2008, 19:54

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.

Title: Re: How to make a model from other soft
Post by: Nordland on December 22, 2008, 14:09

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.

Title: Re: How to make a model from other soft
Post by: Nordland on December 22, 2008, 21:20

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.

Title: Re: How to make a model from other soft
Post by: QW2008 on December 24, 2008, 06:13

Thanks Nordland.
I have learn much from you.