Author Topic: Volume  (Read 1828 times)

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Offline GJK

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Volume
« 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???

Offline Petr Khomyakov

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Re: Volume
« Reply #1 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.   

Offline Anders Blom

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Re: Volume
« Reply #2 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...