[Wien] Supercell calculations

[Ghosh SUDDHASATTWA]

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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