<div dir="ltr">thank you very much ,it is very kind of you <br><br>
<div class="gmail_quote">2008/9/2 Eyvaz Isaev <span dir="ltr"><<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi,<br><br>See <a href="http://cst-www.nrl.navy.mil/lattice/struk/Li_cI16.html" target="_blank">http://cst-www.nrl.navy.mil/lattice/struk/Li_cI16.html</a><br>
or<br><a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=220" target="_blank">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=220</a><br>
<div class="Ih2E3d"><br>> fractional coordinates (0.044 0.044 0.044)<br></div>Most likely they are internal parameters.<br><br>Bests,<br>Eyvaz.<br><br>-------------------------------------------------------------------<br>
Prof. Eyvaz Isaev,<br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,<br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden<br>Condensed Matter Theory Group, Uppsala University, Sweden<br>
<a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br><br><br>--- On Tue, 9/2/08, Wei Zhou <<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>> wrote:<br>
<br>> From: Wei Zhou <<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>><br>> Subject: [Pw_forum] how to build a I43-d structure in pwscf?<br>> To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Date: Tuesday, September 2, 2008, 3:53 AM<br>
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<div class="Wj3C7c">> hello ,<br>> I want to build a body center unit cell with 16<br>> atoms in convention<br>> cell , 8 atoms in primitive cell, it has the I-43d group<br>> space with wyckoff<br>> 16c,and have a fractional coordinates( 0.044 0.044<br>
> 0.044),however ,I can not<br>> build it with pwscf correctly .would some one help me? any<br>> help will be<br>> appreciated<br>> best wishes<br>> the basic vector and crystal coordination of atoms are<br>
> writed as follow<br>> primitive cell,<br>> -4.999999999999993 5.000000000000001<br>> 5.000000000000004<br>> 5.000000000000001 -5.000000000000002<br>> 4.999999999999996<br>> 5.000000000000000 4.999999999999999<br>
> -4.999999999999999<br>><br>><br>> coordination<br>> 0.0880000293254852 0.0880000293254852<br>> 0.0880000293254852<br>> 0.4999999999999999 0.9999999999999998<br>> 0.4119999706745147<br>> 1.0000000000000000 0.4119999706745149<br>
> 0.4999999999999999<br>> 0.4119999706745147 0.4999999999999998<br>> 0.9999999999999998<br>> 0.5880000293254851 0.5880000293254851<br>> 0.5880000293254851<br>> 1.5000000000000000 1.0000000000000000<br>
> 0.9119999706745148<br>> 0.9119999706745149 1.5000000000000000<br>> 0.9999999999999999<br>> 0.9999999999999999 0.9119999706745147<br>> 1.4999999999999998<br>> .<br>> --<br>> ZhouDawei<br>
> JiLin Universiyt ,ChangChun ,China<br>> <a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br></div></div>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br></div>