[Wien] Question regarding supercell

[Stefaan Cottenier]

The answer is: yes. You will get the same information, yet you will need 
more effort (calculation time). It is as buying coca-cola in discount 
store or in a fancy restaurant: same drink, higher cost.

Stefaan



>     I have a question regarding supercell calculation. The question is
> that whether calculation of an unit cell, and its analogue 2x1x1
> supercell, 3x1x1 supercell, 4x1x1 supercell or say 4x2x1 supercell all
> will give the same properties?...that is if we increase the number of
> units anisotropically in three directions whether the properties remain
> same as in the basic unit cell (1x1x1 unit cell)?......Specially we also
> want to know whether properties for 2x1x1 cell can be taken as same
> corresponding to 1x1x1 unit cell (for each case we want target lattice
> to be primitive).
>
> Of course, 1x1x1 supercell with target lattice primitive will always
> give the same properties as the basic unit cell (with a particular space
> group).
>
> Any response in this regard will be very helpful for us.
>
> with regards,
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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