[Wien] how to generate supercell of 14 atoms

komal bapna komal.bapna at gmail.com
Mon Apr 13 14:57:27 CEST 2015


Dear Wein users

I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at
A site (A1.5C0.5BO4). To get required composition I need to generate 14
atoms in supercell. While trying to generate supercell in Wein2K, only
possible number of atoms (6, 8, 16, 32, 24, 48 atoms) can be generated.
Q-1 How to generate a supercell having 14 atoms or multiple of it?
Q-2 Using existing possibility to generate a supercell, can I have
composition A1.5C0.5BO4?

​Kindly help me.​

​With Regards​
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