Dear Peter,
Thanks, but can you tell me if my method to dope a structure is
correct?
In other words, I have 74 Imma with B lattice, so select B lattice
in StructGen to split positions and add atoms, then use sgroup to
find the new structure (12 C2/m).
Is it possible to tell me what i should do exactely?
Thanks in advance for your response.
Mohamed
________________________________
De?: Peter Blaha <pblaha at theochem.tuwien.ac.at>
??: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Envoy? le : Mercredi 9 janvier 2013 7h16
Objet?: Re: [Wien] supercell
At www.wien2k.at you can find the lecture note of our workshop at pennstate
(http://www.wien2k.at/)
Checkout my "getting started" document and maybe you can then understand the
meaning of P,B or F
in supercell.
Am 09.01.2013 00:27, schrieb Mohamed ouaissa:
> Dear wien2k users,
>
> I want to dope an element Y into the inverse spinel structure AB2O4.? It has
> spacegroup 227 Fd-3m.? However, Wien2k led me to use spacegroup 74 Imma with
> B lattice for this
> structure, because it requires use of non-equivalent atoms.? To dope element
> Y in place of element A, for example A1-xYxB2O4 with different values of x ,
> I use supercell
> input 1, 1, and 1 for number of cells in x, y, and z direction, and shift of
> atoms (0, 0, 0).? Since my the starting lattice is B, so I used a target
> lattice of B.? Then, I
> split element A having one non-equivalent position into two non-equivalent
> positions (for element A and Y) using StructGen. Finally, after running
> sgroup, it gives me a
> structure with spacegroup 12 C2/m having CXZ lattice.? Does someone know if
> this is the correct procedure?? Is it correct to use B as the target lattice,
> or should the P
> lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice?
>
> What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and
> 2 ??
>
> Thanks in advance for your response.
>
> Mohamed Ouaissa
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
-----------------------------------------
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
-----------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130109/6914a12b/attachment.htm>
