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 -----------------------------------------
