<html><body><div style="color:#000; background-color:#fff; font-family:新宋体, nsimsun, sans-serif;font-size:14pt"><div><span>Hi SeokYun,</span></div><div><span><font face="Courier New"></font></span> </div><div>1. CUTOFF 200 is too small.<br><br><span>2. The default unit of cell and COORD are <font face="Courier New">angstrom not a.u.</font></span><br> &CELL<br> ABC 40.000 40.000 40.000<br> &END CELL<br> &COORD<br> C 15.02103029 21.43572257 20.18000314</div><div> ............<br> &END COORD</div><div> </div><div> </div><div>regards,</div><div><br> </div></div></body></html>