[Wien] how to generate supercell of 14 atoms

[delamora]

If this is the structure I think; like Sr2CuO4 then it is body, B, symmetry, then with supercell you make a 1x1x1 cell and save it as P.

________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher at uni-mainz.de>
Enviado: lunes, 13 de abril de 2015 09:49 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] how to generate supercell of 14 atoms

Hmm, if the primitive cell contains 7 atoms then Wien2k can not produce a "supercell" that contains only 6 atoms.
Either the structure is wrong or the number of atoms in the initial and/or supercell was counted wrong

A cell doubled in one or 2 directions may not be enough to model correctly a 1.5:0.5:1:4 composition it just leads to 3:1:2:8 (or higher) with artificial symmetry

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
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Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora at unam.mx]
Gesendet: Montag, 13. April 2015 16:32
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] how to generate supercell of 14 atoms

Depending on the symmetry you can put 2 cells in a, b or c direction. The direction would be in which the replaced atom is furthest apart.

From the formula it seems to be tetragonal, so you can put 2x2x1 and replace in cells in the diagonal and you will have after "group" a rotated cell by 45.

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de komal bapna <komal.bapna at gmail.com>
Enviado: lunes, 13 de abril de 2015 07:57 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] how to generate supercell of 14 atoms

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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