<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>&nbsp;&amp;inputph<br>&nbsp; tr2_ph=1.0d-14,<br>&nbsp; prefix='py',<br>&nbsp; epsil=.true.,<br>&nbsp; trans=.true.,<br>&nbsp; lraman=.true.,<br>&nbsp; elop=.true.,<br>&nbsp; amass(1)=12.01,<br>&nbsp; amass(2)=14.007,<br>&nbsp; amass(3)=1.0079,<br>&nbsp; outdir='./stor',<br>&nbsp; fildyn='py.dynG',<br>&nbsp; fildrho='py.drho',<br>&nbsp;/<br>0.0 0.0 0.0<b><br>Then the output file gives the error:</b><br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; from io_pattern : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp; wrong iflag<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>&nbsp;&nbsp;&nbsp;&nbsp; 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>