QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: kstokbro on June 1, 2011, 18:33

Title: new nanowire custom builder
Post by: kstokbro on June 1, 2011, 18:33

We have discovered that The custom nanowire builder in atk11.3 and earlier versions calculates an incorrect lattice constant in the wire direction.

The attached custom builder script will setup the nanowire correctly. Each time you want to use it you must drop the script on the custom builder.
In the next version of ATK this problem will be corrected.

Title: Re: new nanowire custom builder
Post by: yongjunwinwin on July 20, 2011, 19:24

I found when I drop the unit cell of Au, I got the result attached, it's not the nanowire? what is the correct bulk configuration to drop?

Title: Re: new nanowire custom builder
Post by: kstokbro on July 22, 2011, 13:11

I think that your structure is correct. However, there seems to be a bug in how the structure is rendered in the custom builder, we will look into this. Try to transfer the structure from the custom builder to the 3D viewer and check if it looks correct

Title: Re: new nanowire custom builder
Post by: yongjunwinwin on July 22, 2011, 15:28

Another question is that it seems the nanowire custom builder can only transfer crystal of cubic lattice, other metal like Ti with a
Hexagonal lattice cannot work, is there any way to construct nanowire of such material?

Title: Re: new nanowire custom builder
Post by: kstokbro on August 2, 2011, 21:09

For the hexagonal you will need to modify the script. However, it might not be that difficult.
If you modify the script we would be grateful if you post the script on the forum.