Dear Stefan Cottenier and J Manuel,<div><br></div><div> Thank you very much for your response. I got my answer.</div><div><br></div><div>with best regards,<br><br><div class="gmail_quote">On Mon, Aug 22, 2011 at 8:12 PM, J. Manuel Perez-Mato <span dir="ltr"><<a href="mailto:wmppemam@lg.ehu.es">wmppemam@lg.ehu.es</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><br>
I would add to the answer of Stefaan that: yes, BUT on the condition that<br>
you do not relax the atomic positions, or if you relax them, the atoms do<br>
not essentially move. Because, in general, you may get the "surprise" that<br>
the atoms do not like the periodicity that you were assuming and forcing<br>
in the 1x1x1 calculation.<br>
<br>
regards,<br>
<br>
Manu<br>
<div><div></div><div class="h5"><br>
<br>
On Mon, August 22, 2011 4:28 pm, Stefaan Cottenier wrote:<br>
><br>
> The answer is: yes. You will get the same information, yet you will need<br>
> more effort (calculation time). It is as buying coca-cola in discount<br>
> store or in a fancy restaurant: same drink, higher cost.<br>
><br>
> Stefaan<br>
><br>
><br>
><br>
>> I have a question regarding supercell calculation. The question is<br>
>> that whether calculation of an unit cell, and its analogue 2x1x1<br>
>> supercell, 3x1x1 supercell, 4x1x1 supercell or say 4x2x1 supercell all<br>
>> will give the same properties?...that is if we increase the number of<br>
>> units anisotropically in three directions whether the properties remain<br>
>> same as in the basic unit cell (1x1x1 unit cell)?......Specially we also<br>
>> want to know whether properties for 2x1x1 cell can be taken as same<br>
>> corresponding to 1x1x1 unit cell (for each case we want target lattice<br>
>> to be primitive).<br>
>><br>
>> Of course, 1x1x1 supercell with target lattice primitive will always<br>
>> give the same properties as the basic unit cell (with a particular space<br>
>> group).<br>
>><br>
>> Any response in this regard will be very helpful for us.<br>
>><br>
>> with regards,<br>
>><br>
>><br>
>><br>
>> --<br>
>> Shamik Chakrabarti<br>
>> Senior Research Fellow<br>
>> Dept. of Physics & Meteorology<br>
>> Material Processing & Solid State Ionics Lab<br>
>> IIT Kharagpur<br>
>> Kharagpur 721302<br>
>> INDIA<br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
><br>
><br>
><br>
<br>
<br>
</div></div>--<br>
*************************************************<br>
J. Manuel Perez-Mato<br>
Fac. Ciencia y Tecnologia,<br>
Universidad del Pais Vasco, UPV<br>
48080 BILBAO,<br>
Spain<br>
<br>
tel. +34 946012473<br>
fax. +34 946013500<br>
*************************************************<br>
<div><div></div><div class="h5"><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA<br>
</div>