<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Dear all:<b><br>I try to calculate the raman tensors of pyridine molecule:</b><br>phonons of py at Gamma<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='py',<br>  epsil=.true.,<br>  trans=.true.,<br>  lraman=.true.,<br>  elop=.true.,<br>  amass(1)=12.01,<br>  amass(2)=14.007,<br>  amass(3)=1.0079,<br>  outdir='./stor',<br>  fildyn='py.dynG',<br>  fildrho='py.drho',<br> /<br>0.0 0.0 0.0<b><br>Then the output file gives the error:</b><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from io_pattern : error #         1<br>     wrong iflag<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><b>Is there anything wrong with my input?</b><br>Many thanks!<br>best wishes<br>jinxi<br></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>