QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on June 8, 2016, 12:17

Title: Finite-Size Supercell Correction
Post by: Dipankar Saha on June 8, 2016, 12:17

Hi,
What are the measures must be  taken to incorporate "Finite-Size Supercell Correction"  ?!!

Thanks & Regards_
Dipankar

Title: Re: Finite-Size Supercell Correction
Post by: zh on June 9, 2016, 02:35

When you calculate the formation energy of charged defect in an ionic system by using a periodic superll model, the finite-size supercell correction should be taken into account.

Title: Re: Finite-Size Supercell Correction
Post by: Dipankar Saha on June 9, 2016, 15:44

Thank you.... :)