[Wien] Question regarding supercell

[shamik chakrabarti]

Dear Stefan Cottenier and J Manuel,

  Thank you very much for your response. I got my answer.

with best regards,

On Mon, Aug 22, 2011 at 8:12 PM, J. Manuel Perez-Mato <wmppemam at lg.ehu.es>wrote:

>
> 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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> >
> >
> >
>
>
> --
> *************************************************
> 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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>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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