<div>sorry, the Bravais is just cubic, the space group is I43d, the lattice parameters are as following</div>
<div> 4.599100000000000 0.000000000000000 0.000000000000000 <br> 0.000000000000000 4.599100000000000 0.000000000000000 <br> -0.000000000000000 -0.000000000000000 4.599100000000000 </div>
<div>atom positions<br> 0.7190300000000002 0.2809699999999998 0.7809699999999998 <br> 1.2190300000000003 0.7809699999999997 1.2809699999999999 <br>-0.2190300000000002 -0.2809699999999998 1.2809699999999999 <br>
0.2809699999999999 0.2190300000000002 1.7809699999999999 <br>-0.7190300000000002 0.7809699999999998 -0.2809699999999999 <br>-0.2190300000000002 1.2809699999999999 0.2190300000000002 <br> 1.2190300000000003 0.2190300000000002 -0.7809699999999998 <br>
1.7190300000000003 0.7190300000000003 -0.2809699999999999 <br> 0.5309699999999998 0.9690300000000002 1.0309699999999999 <br> 1.0309699999999997 1.4690300000000001 1.5309699999999999 <br>-0.0309699999999998 0.0309699999999998 1.5309699999999997 <br>
0.4690300000000002 0.5309699999999999 2.0309699999999999 <br> 1.0309699999999997 -0.4690300000000002 -0.0309699999999998 <br> 1.5309699999999997 0.0309699999999999 0.4690300000000002 <br> 0.4690300000000002 1.4690300000000003 -0.5309699999999998 <br>
0.9690300000000004 1.9690300000000001 -0.0309699999999998 <br><br><br></div>
<div class="gmail_quote">2012/10/3 Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span><br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote">
<div class="im"><br>On Oct 3, 2012, at 14:16 , Wei Zhou wrote:<br><br>> no, the convential cell is a=b=c=4.5991 , alpha=beta=gamma=90, but<br>> It has sixteen atoms in convential cell, the convential cell is<br>> body centered cubic, to reduce the computional time ,I want to use<br>
> the primitive cell, the lattice parameters in its primitive cell<br>> is a=b=c,=3.982937 alpha=beta=gamma=10947122<br><br></div>strange angle<br>
<div class="im"><br>> , so how can I choose the ibrav for the primitive cell?<br><br></div>so, which Bravais lattice is body-centered cubic?<br>
<div class="HOEnZb">
<div class="h5"><br>><br>> 2012/10/3 Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>><br>> On Oct 3, 2012, at 11:34 , Wei Zhou wrote:<br>><br>> > now I bulid a structure of body centered cubic structure with space<br>
> > group cI16 or I43d, the pritimivite cell has eight atoms and the<br>> > lattice parameters have the following characters<br>> > a =b=c, alpha=beta=gamma,<br>> > so if I use the primitive cell to do calculations, what Ibrave I<br>
> > use...............<br>><br>> ibrav is the same index traditionally used to list the Bravais<br>> lattice. Which Bravais<br>> lattice has a=b=c, alpha=beta=gamma(=90)?<br>><br>> P.<br>> ---<br>
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>><br>><br>><br>><br>> _______________________________________________<br>
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><br>><br>><br>> --<br>> ZhouDawei<br>> JiLin Universiyt ,ChangChun ,China<br>> <a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>> _______________________________________________<br>> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>---<br>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>