<html><head></head><body><div class="ydp8815ee45yahoo-style-wrap" style="font-family: verdana, helvetica, sans-serif; font-size: 13px;"><div dir="ltr" data-setdir="false">Hi there</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">How does the orientation of a molecule in a given unit cell for a CELL_OPT calculation...? If the initial geometry is reading from a CIF, then no concerns at all but since we are using xyz format and providing lattice parameters and symmetry in the input file, does the xyz content fit exactly in the given cell as it is expected...? Maybe it's a dumb question but a little curious! </div><div><br></div><div dir="ltr" data-setdir="false">Thanks in advance!</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">-Monu</div><div class="ydp8815ee45signature"><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><span><div class="ydp54233f76pasted-link"><div dir="ltr"><div class="ydp230fadf1pasted-link"><div class="ydpa17c8b88pasted-link"><br></div></div></div></div></span></div></div></div></body></html>