<DIV class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-fareast-font-family: 'MS Mincho'"><FONT face="Courier New">Hi Micheal & all Wien users,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></DIV> <DIV class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-fareast-font-family: 'MS Mincho'"><FONT face="Courier New">Thanks for your suggestion and sorry for late response.<o:p></o:p></FONT></SPAN></DIV> <DIV class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-fareast-font-family: 'MS Mincho'"><FONT face="Courier New">I have generated the Al2O3 structure file with proper modification(like putting 0.33333333 not 0.333330000) using P lattice type and 30 positions (12-Al, 18-O).Cell parameters are used in hexagonal fashion.But even so, it does not generate the exact space group.It gave 165 P-3c1 whereas my requirement is 167 R-3c.The structure
file(a_new.struct) has been attached with this letter.<o:p></o:p></FONT></SPAN></DIV> <DIV class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-fareast-font-family: 'MS Mincho'"><FONT face="Courier New">What can I do? Please suggest me.<o:p></o:p></FONT></SPAN></DIV> <DIV class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-fareast-font-family: 'MS Mincho'"><FONT face="Courier New"> <o:p></o:p></FONT></SPAN></DIV> <DIV class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-fareast-font-family: 'MS Mincho'"><FONT face="Courier New">Swati.<o:p></o:p></FONT></SPAN></DIV><BR><BR><B><I>Michael Fischer <dommiguel@gmx.de></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hello,<BR><BR>I suspect that I misunderstood the definition of "hexagonal cell" in <BR>WIEN2k. I presumed that the translations<BR>(2/3,1/3,1/3) +<BR>(1/3,2/3,2/3)
+<BR>are automatically applied when this lattice type is chosen, like a <BR>translation (1/2, 1/2, 1/2) that is automatically applied for <BR>body-centered lattices.<BR>Apparently this is not the case, and I now understand that this is <BR>logic, because this translation is only applicable for rhombohedral <BR>structures in hexagonal setting (where the hexagonal cell is a kind of <BR>supercell, three times larger than the primitive one), but not for <BR>"genuine" hexagonal structures.<BR>This explains why initialization of "a.struct" comes up with another, <BR>"genuinely hexagonal" space group.<BR><BR>I suspect that "A_latest.struct" does not work because you did enter <BR>the fractions exactly, i.e. you used 0.33333000 instead of 0.33333333. <BR>If you use W2Web, I suggest you enter the fractions as "1/3" or even <BR>something like "0.25+1/3", this should also work and guarantee highest <BR>possible precision.<BR>Before you tackle this, it might be sensible to check the
<BR>outputnn-file. If you find that all bond lengths are very close to the <BR>expected values, the structure should be "nearly" correct, and the fact <BR>that the correct symmetry is not found is probably caused by some error <BR>like the one suggested above. If some bond lengths deviate strongly <BR>from the expected values, the error is probably more severe.<BR>(By the way, check the following: Shouldn't it be (0.30625 0 0.25), <BR>(0.69375 0 0.75) etc. for oxygen, rather than (0.30625 0 0.75) etc.?)<BR><BR>Hope this helps, Greetings<BR>Michael<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>