<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">Dear Peter,<br><br>Thanks, but can you tell me if my method to dope a structure is
correct?<br>
<br>
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).<br><br>Is it possible to tell me what i should do exactely?<br><br>Thanks in advance for your response.<br><br>Mohamed<br>
<div><span><br></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">De :</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">À :</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Envoyé le :</span></b> Mercredi 9 janvier 2013 7h16<br> <b><span style="font-weight: bold;">Objet :</span></b> Re: [Wien] supercell<br> </font> </div> <br>At www.wien2k.at you can find the lecture note of our workshop at pennstate (<a href="http://www.wien2k.at/" target="_blank">http://www.wien2k.at/</a>)<br><br>Checkout my "getting started" document and maybe you can then understand the meaning of
P,B or F<br>in supercell.<br><br>Am 09.01.2013 00:27, schrieb Mohamed ouaissa:<br>> Dear wien2k users,<br>><br>> 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<br>> 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<br>> 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<br>> 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<br>> 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<br>> lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice?<br>><br>> What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ??<br>><br>> Thanks in advance for your response.<br>><br>> Mohamed Ouaissa<br>><br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br><br>-- <br>-----------------------------------------<br>Peter Blaha<br>Inst. Materials Chemistry, TU Vienna<br>Getreidemarkt 9, A-1060 Vienna, Austria<br>Tel: +43-1-5880115671<br>Fax:
+43-1-5880115698<br>email: <a ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>-----------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>