QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asterjesus on January 22, 2013, 03:29

Title: how to introduce the model built by MS into ATK?
Post by: asterjesus on January 22, 2013, 03:29

DEAR ALL,
   I built a model by MS , and I want to use ATK to calculate transport , how can i introduce the model into ATK? THANK U !!

Title: Re: how to introduce the model built by MS into ATK?
Post by: Anders Blom on January 22, 2013, 10:13

It really depends on what the system and model is. You can import CAR files into ATK, I think you can export such from MS? Otherwise, if you can send me (privately, if you don't want it public) some text representation of the structure exported from MS, we can look into it.

Title: Re: how to introduce the model built by MS into ATK?
Post by: baizq on January 22, 2013, 16:04

Hi,

You can export your model from MS in the .cif format, which contains all necessary geometry information including the size of the cell, symmetry, and position of atoms. Then simply drag and drop the cif file onto the Builder icon of VNL, choose converting from bulk to device, you will get your device for transport calculation.

BTW, why not using VNL itself to set up the model? The Builder in the new version VNL is a nice tool by which they could even set up a well-decorated Christmas tree in the snow..... ;)

baizq

Quote from: asterjesus on January 22, 2013, 03:29

DEAR ALL,
   I built a model by MS , and I want to use ATK to calculate transport , how can i introduce the model into ATK? THANK U !!