[Wien] Question regarding supercell

[J. Manuel Perez-Mato]

I would add to the answer of Stefaan that: yes, BUT on the condition that
you do not relax the atomic positions, or if you relax them, the atoms do
not essentially move. Because, in general, you may get the "surprise" that
the atoms do not like the periodicity that you were assuming and forcing
in the 1x1x1 calculation.

regards,

Manu


On Mon, August 22, 2011 4:28 pm, Stefaan Cottenier wrote:
>
> 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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>
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>
>


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J. Manuel Perez-Mato
Fac. Ciencia y Tecnologia,
Universidad del Pais Vasco, UPV
48080 BILBAO,
Spain

tel. +34 946012473
fax. +34 946013500
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