<div><br> thanks for all of you , </div>
<div> the problem have been solved by adding a parameter to the atomic_position card.</div>
<div> </div>
<div>ATOMIC_POSITIONS {crystal}<br></div>
<div class="gmail_quote">2008/11/10 yumin qian <span dir="ltr"><<a href="mailto:yuminqian@gmail.com">yuminqian@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div> Thanks for your reply ,</div>
<div> But what is the problem is ?</div>
<div> I think there is nothing wrong to do with numerical accuracy , there may be something wrong with the code itself , could anybody give me a suggestion to the solution of this problem?<br><br></div>
<div class="gmail_quote">2008/11/10 Michael Mehl <span dir="ltr"><<a href="mailto:rcjhawk@gmail.com" target="_blank">rcjhawk@gmail.com</a>></span>
<div>
<div></div>
<div class="Wj3C7c"><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>Axel Kohlmeyer wrote:<br>> On Sun, 9 Nov 2008, yumin qian wrote:<br><br></div>
<div>> how about not having enough numerical accuracy<br>> for the numbers in the z-coordinate?<br>><br>> axel.<br><br></div>That would appear not to be the case. The requirement for P4/nmm<br>symmetry is that z for the second atom in a pair be equal to -z (or 1-z)<br>
for the first atom. That's the case here. Whatever the problem is,<br>it's not in the coordinates.<br><br>(See <a href="http://cst-www.nrl.navy.mil/lattice/struk/AsCuSiZr.html" target="_blank">http://cst-www.nrl.navy.mil/lattice/struk/AsCuSiZr.html</a>)<br>
<div>
<div></div>
<div><br>><br><br>> YQ> ATOMIC_POSITIONS<br>> YQ> La 0.2500000000 0.2500000000 0.1461000000<br>> YQ> La 0.7500000000 0.7500000000 0.8539000000<br>> YQ> O 0.7500000000 0.2500000000 0.0000000000<br>
> YQ> O 0.2500000000 0.7500000000 0.0000000000<br>> YQ> Fe 0.7500000000 0.2500000000 0.5000000000<br>> YQ> Fe 0.2500000000 0.7500000000 0.5000000000<br>> YQ> As 0.2500000000 0.2500000000 0.6369000000<br>
> YQ> As 0.7500000000 0.7500000000 0.3631000000<br><br></div></div><font color="#888888">--<br>Michael Mehl, Naval Research Laboratory, Washington DC.<br>Sabbatical Duke University through July 2009.<br><br>
_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</font></blockquote></div></div></div><br><br clear="all">
<div>
<div></div>
<div class="Wj3C7c"><br>-- <br>Sincerely Y. M. Qian <br>Lab.of Condensed Matter Theory and Materials Computation <br>Institute of Physics <br>Chinese Academy of Sciences<br>Tel: + 8610 8264 9147<br><a href="mailto:E-Mail%3Ayuminqian@gmail.com" target="_blank">E-Mail:yuminqian@gmail.com</a> <br>
P.O.Box 603 Beijing 100190<br>China <br><br></div></div></blockquote></div><br><br clear="all"><br>-- <br>Sincerely Y. M. Qian <br>Lab.of Condensed Matter Theory and Materials Computation <br>Institute of Physics <br>Chinese Academy of Sciences<br>
Tel: + 8610 8264 9147<br><a href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail:yuminqian@gmail.com</a> <br>P.O.Box 603 Beijing 100190<br>China <br><br>