<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">How about trying the spacegroup code in Exciting or ELK package?<br><br><div></div><div id="divNeteaseMailCard"></div><br>At 2012-05-04 21:31:48,"Peng Chen" <pchen@ion.chem.utk.edu> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear All,<div><br></div><div>Is there any tools (free) to convert a conventional unit cell to a primitive cell?</div><div><br></div><div>Recently, I tried to convert atom positions from a face centered orthorhombic unit cell (space group cmca, basis vectors: a,b,c) </div>
<div>to its primitive cell. I used basis vectors: 1/2(a,0,c), 1/2(a,b,0),1/2(0,b,c). But it looks they are not the correct ones because the</div><div>chemical formula in this unit cell is not the same as that in conventional unit cell.</div>
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<div><br></div>-- <br> Best Regards.<br> Peng <br>
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