[Wien] Supercell calculations

[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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