[Wien] Supercell calculations

[Peter Blaha]

ZnS has a F-centered cell and 2 atoms in the primitive cell.

When you create a 2x1x1 cell, this can no longer be face-centered,
thus one has to change to a P-lattice.

However, the primitive cube contains 4 times as many atoms, so ZnS has
8 atoms in a cube, and thus your 2x1x1 cell has 16.

A bit of basic solid state physics or crystallography, .....

Am 04.03.2013 07:12, schrieb AJAY SINGH VERMA:
> Sir 1 thing i want to kw is that i had a struct file of ZnS with 2 atoms(unit cell) and i got for 2X1X1 supercell 16 atoms in struct file..Is this correct?
>
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> From: ssghosh at igcar.gov.in
> To: wien at zeus.theochem.tuwien.ac.at
> Date: Mon, 4 Mar 2013 11:34:15 +0530
> Subject: Re: [Wien] Supercell calculations
>
> You have to copy the super.struct file to the *.struct file and run init_lapw. The initialization will change the symmetry of your supercell accordingly due to indium doping.
>
> Remember, you may also have to minimize the forces when you do supercell calculations.
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
> *From:*wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *AJAY SINGH VERMA
> *Sent:* Monday, March 04, 2013 11:28 AM
> *To:* wien zeus
> *Subject:* [Wien] Supercell calculations
>
> hello all,
>
> can any one tell me how to use supercell calculations for bulk.
>
> I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understanding
>
> Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw..
> which shows one atom number less than the atoms in the supercell.struct
>
> 1)Is that net considering Indium ?
>
> 2)If i had to change the name of the file to ZnSIn after doping one Indium atom?
>
> Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this?
>
> waiting for the response
>
> Ajay
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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