QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on July 21, 2015, 08:13

Title: Supercell
Post by: HIMANI on July 21, 2015, 08:13

Hello Sir,
According to my understanding if we take a unit cell for computations in Quantum wise it is repeated in X, Y and Z directions upto infinity. But what happens if we take a supercell having particular no. of atoms. Is it also repeated upto infinity in all directions fr calculation purpose?

Title: Re: Supercell
Post by: Anders Blom on July 21, 2015, 09:46

Yes, of course. This is related to the periodic boundary conditions; it doesn't matter how you cell was constructed.

Title: Re: Supercell
Post by: HIMANI on July 21, 2015, 12:35

Thank you sir!!