interchange b and c<br>interchange y and z<br>use same beta value for gamma<br>no change in space group<br><br>last O atom have a -ve x-co-ordinate; add 1 to it.<br><br>- basak<br><br><br><br><div class="gmail_quote">2011/6/26 bs bs <span dir="ltr"><<a href="mailto:bs.bs313@gmail.com">bs.bs313@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div>hello</div>
<div>I work with wien2k_09</div>
<div>I work on beta Ga2O3.it is monoclinic and it's crystal data is</div>
<div>C2/m</div>
<div>a=12.214 A</div>
<div>b=3.0371 A</div>
<div>c=5.7981 A</div>
<div>beta=103.83</div>
<div> x y z</div>
<div>Ga 0.09050 0 0.7946</div>
<div>Ga 0.15866 0.5 0.31402</div>
<div>O 0.1645 0 0.1098</div>
<div>O 0.1733 0 0.5632</div>
<div>O -0.0041 0.5 0.2566</div>
<div>AND WE KNOW</div>
<div><span lang="">
<p>Only settings with a monoclinic angle gamma (B-setting, or in WIEN-terms a CXZ lattice) are allowed</p>
<p>BUT I dont how do I change monoclinic beta to monoclinic gama</p>
<p>must I replace only a,b,c or a,b,c,and x,y,z?</p>
<p>must I change C2/M?</p>
<p>please guide me</p></span></div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a 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></blockquote></div><br>