QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sumit2506 on December 10, 2013, 10:21

Title: energy of isolated atoms
Post by: Sumit2506 on December 10, 2013, 10:21

Sir,

I have to calculate the total energy of isolated Gallium  and isolated Nitrogen atom, how can i calculate using VNL......

please mention procedure for this...


with highest regards

Title: Re: energy of isolated atoms
Post by: Anders Blom on December 10, 2013, 11:02

Insert atom in Builder, send to Script Generator, select method, choose Analysis>Total Energy.

Title: Re: energy of isolated atoms
Post by: Sumit2506 on December 18, 2013, 08:04

Sir,
     I am little bit confused that I have to consider that single atom in an unit cell , if yes so which unit cells i should used for Ga and N atom, or I should go with out considering any unit cell, with inserting it in builder and go for the calculation.

Title: Re: energy of isolated atoms
Post by: Anders Blom on December 18, 2013, 08:23

Usually there is no need for a cell, just make it a molecule.