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<DIV><FONT size=2 face=Arial>They are just written down there in your mail,
aren't they? For Fd-3m, they are</FONT></DIV>
<DIV><FONT size=2 face=Arial>K, L, U, W, X.</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>You can click on the "Brillouin zone" to see the
graph for further understanding what </FONT></DIV>
<DIV><FONT size=2 face=Arial>they present.</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>zhou huiqun</FONT></DIV>
<DIV><FONT size=2 face=Arial>@earth sciences, nanjing university,
china</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<BLOCKQUOTE
style="BORDER-LEFT: #000000 2px solid; PADDING-LEFT: 5px; PADDING-RIGHT: 0px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=abmus007@gmail.com href="mailto:abmus007@gmail.com">Abolore
Musari</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Friday, June 10, 2011 2:26 PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] to extract k-point
from bilbao crystallographic server</DIV>
<DIV><BR></DIV><BR><BR>
<DIV class=gmail_quote>Dear all QE users<BR>I am so sorry to ask this question
I have been to crystallographic server to extract the coordinate for my
k-poiint card for space group Fd-3m. the page is displayed below but I dont
know how to extract my k-point from this page i would be grateful if U can
explain how I can get the coordinates for my k point. Please I would be
grateful for your assistance.<BR><BR><BR>Abolore Musari<BR>Dept Of
Physics<BR>University Of Agriculture, Nigeria.<BR>
<H2 align=center>The k-vector types of space group 227
[<I>F</I><I>d</I>-3<I>m</I>]</H2>
<H3>(Table for arithmetic crystal class m -3 mF)</H3>
<H3>Fm-3m-O<SUB>h</SUB><SUP>5</SUP> (225) to Fd-3c-
O<SUB>h</SUB><SUP>8</SUP>(228)</H3>
<H3>Reciprocal space group (Im-3m)<SUP>*</SUP>, No.229</H3><BR><A
href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=227&fig=fm3qmf"
target=_blank>Brillouin zone</A><BR><BR><BR>
<TABLE border=1 cellSpacing=0 cellPadding=5 width="75%" align=center>
<TBODY>
<TR>
<TH bgColor=#e3e4fa colSpan=3>k-vector description</TH>
<TH bgColor=#e3e4fa colSpan=3>Wyckoff Position</TH>
<TH bgColor=#e3e4fa>ITA description</TH></TR>
<TR>
<TD bgColor=#e3e4fa colSpan=2 align=middle><B>CDML*</B></TD>
<TD bgColor=#e3e4fa rowSpan=2 align=middle><B>Conventional-ITA</B></TD>
<TD bgColor=#e3e4fa rowSpan=2 colSpan=3 align=middle><B>ITA</B></TD>
<TD bgColor=#e3e4fa rowSpan=2 align=middle><B>Coordinates</B></TD></TR>
<TR>
<TD bgColor=#e3e4f4 align=middle><B>Label</B></TD>
<TD bgColor=#e3e4f4 align=middle><B>Primitive</B></TD></TR>
<TR>
<TD bgColor=#ffffff width="15%" align=middle>GM</TD>
<TD bgColor=#ffffff align=middle>0,0,0</TD>
<TD bgColor=#ffffff align=middle>0,0,0</TD>
<TD bgColor=#ffffff align=middle>a</TD>
<TD bgColor=#ffffff align=middle>2</TD>
<TD bgColor=#ffffff align=middle>m-3m</TD>
<TD bgColor=#ffffff align=middle>0,0,0 </TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>X</TD>
<TD bgColor=#f5f5f5 align=middle>1/2,0,1/2</TD>
<TD bgColor=#f5f5f5 align=middle>0,1,0</TD>
<TD bgColor=#f5f5f5 align=middle>b</TD>
<TD bgColor=#f5f5f5 align=middle>6</TD>
<TD bgColor=#f5f5f5 align=middle>4/mm.m</TD>
<TD bgColor=#f5f5f5 align=middle>0,1/2,0 </TD></TR>
<TR>
<TD bgColor=#ffffff width="15%" align=middle>L</TD>
<TD bgColor=#ffffff align=middle>1/2,1/2,1/2</TD>
<TD bgColor=#ffffff align=middle>1/2,1/2,1/2</TD>
<TD bgColor=#ffffff align=middle>c</TD>
<TD bgColor=#ffffff align=middle>8</TD>
<TD bgColor=#ffffff align=middle>.-3m</TD>
<TD bgColor=#ffffff align=middle>1/4,1/4,1/4 </TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>W</TD>
<TD bgColor=#f5f5f5 align=middle>1/2,1/4,3/4</TD>
<TD bgColor=#f5f5f5 align=middle>1/2,1,0</TD>
<TD bgColor=#f5f5f5 align=middle>d</TD>
<TD bgColor=#f5f5f5 align=middle>12</TD>
<TD bgColor=#f5f5f5 align=middle>-4m.2</TD>
<TD bgColor=#f5f5f5 align=middle>1/4,1/2,0 </TD></TR>
<TR>
<TD bgColor=#ffffff width="15%" align=middle>DT</TD>
<TD bgColor=#ffffff align=middle>u,0,u</TD>
<TD bgColor=#ffffff align=middle>0,2u,0</TD>
<TD bgColor=#ffffff align=middle>e</TD>
<TD bgColor=#ffffff align=middle>12</TD>
<TD bgColor=#ffffff align=middle>4m.m</TD>
<TD bgColor=#ffffff align=middle>0,y,0 : 0 < y < 1/2</TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>LD</TD>
<TD bgColor=#f5f5f5 align=middle>u,u,u</TD>
<TD bgColor=#f5f5f5 align=middle>u,u,u</TD>
<TD bgColor=#f5f5f5 align=middle>f</TD>
<TD bgColor=#f5f5f5 align=middle>16</TD>
<TD bgColor=#f5f5f5 align=middle>.3m</TD>
<TD bgColor=#f5f5f5 align=middle>x,x,x : 0 < x < 1/4</TD></TR>
<TR>
<TD bgColor=#ffffff width="15%" align=middle>V</TD>
<TD bgColor=#ffffff align=middle>1/2,u,1/2+u</TD>
<TD bgColor=#ffffff align=middle>2u,1,0</TD>
<TD bgColor=#ffffff align=middle>g</TD>
<TD bgColor=#ffffff align=middle>24</TD>
<TD bgColor=#ffffff align=middle>mm2..</TD>
<TD bgColor=#ffffff align=middle>x,1/2,0 : 0 < x < 1/4</TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>SM</TD>
<TD bgColor=#f5f5f5 align=middle>u,u,2u ex</TD>
<TD bgColor=#f5f5f5 align=middle>2u,2u,0</TD>
<TD bgColor=#f5f5f5 align=middle>h</TD>
<TD bgColor=#f5f5f5 align=middle>24</TD>
<TD bgColor=#f5f5f5 align=middle>m.m2</TD>
<TD bgColor=#f5f5f5 align=middle>x,x,0 : 0 < x <= 3/8</TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>S</TD>
<TD bgColor=#f5f5f5 align=middle>1/2+u,2u,1/2+u ex</TD>
<TD bgColor=#f5f5f5 align=middle>2u,1,2u</TD>
<TD bgColor=#f5f5f5 align=middle>h</TD>
<TD bgColor=#f5f5f5 align=middle>24</TD>
<TD bgColor=#f5f5f5 align=middle>m.m2</TD>
<TD bgColor=#f5f5f5 align=middle>x,1/2,x : 0 < x < 1/8</TD></TR>
<TR>
<TD bgColor=#f5f5f5 colSpan=3 align=left>S~SM<SUB>1</SUB>=[K M]</TD>
<TD bgColor=#f5f5f5 align=middle>h</TD>
<TD bgColor=#f5f5f5 align=middle>24</TD>
<TD bgColor=#f5f5f5 align=middle>m.m2</TD>
<TD bgColor=#f5f5f5 align=middle>x,x,0 : 3/8 < x < 1/2</TD></TR>
<TR>
<TD bgColor=#f5f5f5 colSpan=3 align=left>SM SM<SUB>1</SUB>=[GM M]</TD>
<TD bgColor=#f5f5f5 align=middle>h</TD>
<TD bgColor=#f5f5f5 align=middle>24</TD>
<TD bgColor=#f5f5f5 align=middle>m.m2</TD>
<TD bgColor=#f5f5f5 align=middle>x,x,0 : 0 < x < 1/2</TD></TR>
<TR>
<TD bgColor=#ffffff width="15%" align=middle>Q</TD>
<TD bgColor=#ffffff align=middle>1/2,1/4+u,3/4-u</TD>
<TD bgColor=#ffffff align=middle>1/2,1-2u,2u</TD>
<TD bgColor=#ffffff align=middle>i</TD>
<TD bgColor=#ffffff align=middle>48</TD>
<TD bgColor=#ffffff align=middle>..2</TD>
<TD bgColor=#ffffff align=middle>1/4,1/2-y,y : 0 < y < 1/4</TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>A</TD>
<TD bgColor=#f5f5f5 align=middle>u,-u+v,v ex</TD>
<TD bgColor=#f5f5f5 align=middle>-2u+2v,2u,0</TD>
<TD bgColor=#f5f5f5 align=middle>j</TD>
<TD bgColor=#f5f5f5 align=middle>48</TD>
<TD bgColor=#f5f5f5 align=middle>m..</TD>
<TD bgColor=#f5f5f5 align=middle>x,y,0 : 0 < x < y <= 3/8
U<BR>U x,y,0 : 0 < x < 3/4-y < y < 1/2 </TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>B</TD>
<TD bgColor=#f5f5f5 align=middle>1/2+u,u+v,1/2+v ex</TD>
<TD bgColor=#f5f5f5 align=middle>2v,1,2u</TD>
<TD bgColor=#f5f5f5 align=middle>j</TD>
<TD bgColor=#f5f5f5 align=middle>48</TD>
<TD bgColor=#f5f5f5 align=middle>m..</TD>
<TD bgColor=#f5f5f5 align=middle>x,1/2,z : 0 < z < x <=
1/4-z</TD></TR>
<TR>
<TD bgColor=#f5f5f5 colSpan=3 align=left>B~B<SUB>1</SUB>=[K M W]</TD>
<TD bgColor=#f5f5f5 align=middle>j</TD>
<TD bgColor=#f5f5f5 align=middle>48</TD>
<TD bgColor=#f5f5f5 align=middle>m..</TD>
<TD bgColor=#f5f5f5 align=middle>x,y,0 : 3/4-y <= x < y <
1/2</TD></TR>
<TR>
<TD bgColor=#f5f5f5 colSpan=3 align=left>A B<SUB>1</SUB>=[GM M X]</TD>
<TD bgColor=#f5f5f5 align=middle>j</TD>
<TD bgColor=#f5f5f5 align=middle>48</TD>
<TD bgColor=#f5f5f5 align=middle>m..</TD>
<TD bgColor=#f5f5f5 align=middle>x,y,0 : 0 < x < y < 1/2</TD></TR>
<TR>
<TD bgColor=#ffffff width="15%" align=middle>C</TD>
<TD bgColor=#ffffff align=middle>u,u,v ex</TD>
<TD bgColor=#ffffff align=middle>v,v,-v+2u</TD>
<TD bgColor=#ffffff align=middle>k</TD>
<TD bgColor=#ffffff align=middle>48</TD>
<TD bgColor=#ffffff align=middle>..m</TD>
<TD bgColor=#ffffff align=middle>x,x,z : 0 < z < x <=
3/8-z/2</TD></TR>
<TR>
<TD bgColor=#ffffff width="15%" align=middle>J</TD>
<TD bgColor=#ffffff align=middle>u,v,u[GMXUL] ex</TD>
<TD bgColor=#ffffff align=middle>v,-v+2u,v</TD>
<TD bgColor=#ffffff align=middle>k</TD>
<TD bgColor=#ffffff align=middle>48</TD>
<TD bgColor=#ffffff align=middle>..m</TD>
<TD bgColor=#ffffff align=middle>x,y,x : 0 < x < y <= 1/2-x
U<BR>U x,y,x : 1/4 < y < 1/2, 1/2-y < x < 3/8-y/2 </TD></TR>
<TR>
<TD bgColor=#ffffff colSpan=3 align=left>J~J<SUB>1</SUB>=[GM L
X<SUB>3</SUB>] + [L K M]</TD>
<TD bgColor=#ffffff align=middle>k</TD>
<TD bgColor=#ffffff align=middle>48</TD>
<TD bgColor=#ffffff align=middle>..m</TD>
<TD bgColor=#ffffff align=middle>x,x,z : 0 < x < z <= 1/2-x
U<BR>U x,x,z : 0 < z < 1/4, 3/8-z/2 < x < 1/2-z </TD></TR>
<TR>
<TD bgColor=#ffffff colSpan=3 align=left>C + J<SUB>1</SUB>=[GM M
X<SUB>3</SUB>] \ [GM L]</TD>
<TD bgColor=#ffffff align=middle>k</TD>
<TD bgColor=#ffffff align=middle>48</TD>
<TD bgColor=#ffffff align=middle>..m</TD>
<TD bgColor=#ffffff align=middle>x,x,z : 0 < z < 1/2 -x < 1/2,
x!= z</TD></TR>
<TR>
<TD bgColor=#f5f5f5 width="15%" align=middle>GP</TD>
<TD bgColor=#f5f5f5 align=middle>u,v,w</TD>
<TD bgColor=#f5f5f5 align=middle>-u+w+v,u+w-v,u-w+v</TD>
<TD bgColor=#f5f5f5 align=middle>l</TD>
<TD bgColor=#f5f5f5 align=middle>96</TD>
<TD bgColor=#f5f5f5 align=middle>1</TD>
<TD bgColor=#f5f5f5 align=middle>x,y,z : 0 < z < x < y <
1/2-x U<BR>U x,y,z : 0 < z < 1/2-y < x < y < 1/2 U<BR>U
x,y,1/2-y : 1/4 < y < 1/2; 1/2-y < x < 1/4.
</TD></TR></TBODY></TABLE><BR><BR><BR><BR>
<CENTER>* Cracknell, A. P., Davies, B.L., Miller, S. C., and Love, W. F.
(1979). Kronecker Product Tables. Vol. 1. General Introduction and Tables of
Irreducible Representations of Space Groups. New York: IFI/Plenum.</CENTER>
<CENTER></CENTER><BR>
<CENTER>The asymmetric unit of ITA is obtained from that used in these tables
by </CENTER><BR>
<CENTER>reflectionthrough the plane x,x,z . </CENTER><BR>
<CENTER>The asymmetric unit is obtained from the representation domain of CDML
by the equivalence </CENTER><BR>
<CENTER>[L K W M] ~[L U W X] through the two-fold rotation around the axis Q.
</CENTER><BR>
<CENTER>Wing: [GM L X<SUB>3</SUB>] x,x,z: 0 < x < z < 1/2-x
</CENTER><BR>
<CENTER></CENTER><BR>
<CENTER>The transformation matrix that relates the primitive (CDML) base with
the conventional-ITA is -<B>a</B>+<B>b</B>+<B>c</B>,<B>
</B><B>a</B>-<B>b</B>+<B>c</B>,<B>
</B><B>a</B>+<B>b</B>-<B>c</B></CENTER><BR><BR><BR>
<TABLE cellSpacing=6 cellPadding=10 width="35%" align=center>
<TBODY>
<TR>
<TD bgColor=#a9a9f5>If you want to identify a <B>k</B>-vector you have
to introduce:</TD></TR>
<TR>
<TD bgColor=#cecef6>1. The reciprocal bases: <SELECT name=kb> <OPTION
selected>primitive (CDML)</OPTION> <OPTION>conventional dual
(ITA)</OPTION></SELECT> </TD></TR>
<TR>
<TD bgColor=#cecef6>
<TABLE>
<TBODY>
<TR>
<TD>2. The <B>k</B>-vector: </TD>
<TD>k<SUB>x</SUB> </TD>
<TD><INPUT size=6 name=k0> </TD>
<TD>k<SUB>y</SUB> </TD>
<TD><INPUT size=6 name=k1> </TD>
<TD>k<SUB>z</SUB> </TD>
<TD><INPUT size=6 name=k2> </TD></TR></TBODY></TABLE></TD></TR>
<TR>
<TD bgColor=#cecef6 align=middle><INPUT value=identify type=submit name=identify>
</TD></TR></TBODY></TABLE><BR></DIV><BR>
<P>
<HR>
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