Topics

1

General Questions and Answers / Nano language

« on: July 3, 2013, 08:13 »

Sir,

Are there any tutorials or documents to help students learn the nano language used in ATK? Is it possible to build structures in ATK just by knowing python scripting or are the commands and syntax used unique to nano language?

Thanks and Regards

Abhilash

2

General Questions and Answers / Doubts in Scripting

« on: July 2, 2013, 08:19 »

Hi all,

I wanted to know the scripting technique that goes into building a system from its unit cell. Let me elaborate.
Initially I gave a graphene unit cell pulled in from the database into the builder. Its unit cell lattice as seen in the editor ( 2.46,6.706)A.

Now if I try to repeat this to A=1, B=3, C=1 and build it, we see that the three vectors are generated in the script which are multiples of the primitive vectors.

The problem I have is I have a set of coordinates of a system built in a different MD platform(LAMMPS) and I want to import them here. Is there any command in nano language to just mention the primitive vectors and coordinates and the builder can build my system? I could successfully write a code to bring the coordinates and element names to the script but not the lattice vectors.

Thanks and regards,
Abhilash Ravikumar
IISc India

3

General Questions and Answers / Transfer of coordinates from LAMMPS to ATK

« on: June 19, 2013, 07:41 »

Greetings Sir/Mam,

Ive built my system in LAMMPS since equilibration at higher temperatures is not 'yet' possible in ATK. Now I want to import these coordinates into ATK for IV calculations. There is a possibility of manipulating the python script. But doing that for a hundred atoms is very tedious . Could you please suggest whats the easiest way to do it?

Thanks and regards
Abhilash Ravikumar
Indian Institute of Science, India