QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on May 19, 2016, 14:39

Title: Volume
Post by: GJK on May 19, 2016, 14:39

Hi,

The polarisation can be calculated using dipole moment/volume.

The volume that we get in the lattice parameters is the volume of the periodic structure(including super cell volume) or the over all volume of the structure alone???

Title: Re: Volume
Post by: Petr Khomyakov on May 19, 2016, 17:12

Your question is not really clear. For primitive cell, unit cell or supercell calculations, the volume of the corresponding periodic structure is defined as the volume of the finite primitive cell, unit cell and supercell, respectively. The volume of the entire periodic structure is infinite since it contains an infinite number of the cells, or in other words it corresponds to an infinitely large supercell.   

Title: Re: Volume
Post by: Anders Blom on May 19, 2016, 22:59

@GJK - are you talking about a 2D structure perhaps? It has no volume, only an area, in some sense...