<div dir="ltr">Hi Matt,<div><br></div><div>The geometry is optimized. </div><div>The vibration analysis, in the out file, in FREQUENCY AND CONVERGENCE LIST, it shows the vib CONVERGENCE is YES. Although the TRACKED MODE NOT CONVERGED. <br><br>On Monday, March 6, 2017 at 6:14:37 PM UTC-5, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">If the mode selective works correctly, it should give (numerically) identical results for modes that converge. Did your run converge?<div><br></div><div>Matt<br><br>On Monday, March 6, 2017 at 4:48:47 PM UTC, <a>jia...@vt.edu</a> wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear William,<div><br></div><div>Thank you for responding.</div><div><br></div><div>I just want to know whether my script is right or not, so I can use it to calculate large system.</div><div><br></div><div>Jiamin<br><br>On Monday, March 6, 2017 at 11:32:53 AM UTC-5, William Tao wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">For such diatomic system, you could calculate vibrational frequency by yourself using finite differentiation.<br><br>在 2017年3月4日星期六 UTC-6下午10:40:50，<a>jia...@vt.edu</a>写<wbr>道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>I optimized the H2 system with tighter convergence criteria</div><div> EPS_SCF 1E-8</div><div> MAX_FORCE 5E-5</div><div><br></div><div>Then I use following script to calculate the vibration frequency:</div><div><br></div><div><div>&VIBRATIONAL_ANALYSIS</div><div> INTENSITIES</div><div> NPROC_REP 16</div><div> DX 0.001</div><div> &MODE_SELECTIVE</div><div> &INVOLVED_ATOMS</div><div> INVOLVED_ATOMS 1 2</div><div> &END INVOLVED_ATOMS</div><div> &END MODE_SELECTIVE</div><div> &PRINT</div><div> &PROGRAM_RUN_INFO ON</div><div> &END</div><div> &END</div><div> &END</div></div><div><br></div><div>I get the vibration is 429.830 <span style="font-family:Menlo;font-size:14px">1221.671 </span><span style="font-family:Menlo;font-size:14px">2595.744 </span><span style="font-family:Menlo;font-size:14px"> </span><span style="font-family:Menlo;font-size:14px">5189.575</span></div><div><br></div><div><span style="font-family:Menlo;font-size:14px"><br></span></div>
<div>But when I delete the &MODE_SELECTIVE session using </div><div>&VIBRATIONAL_ANALYSIS</div><div> INTENSITIES</div><div> NPROC_REP 16</div><div> DX 0.001</div><div> &PRINT</div><div> &PROGRAM_RUN_INFO ON</div><div> &END</div><div> &END</div><div> &END</div><div>I get different vibration <span style="font-family:Menlo;font-size:14px">22.484153</span><span style="font-family:Menlo;font-size:14px"> </span><span style="font-family:Menlo;font-size:14px"> </span><span style="font-family:Menlo;font-size:14px">22.484154</span><span style="font-family:Menlo;font-size:14px"><wbr> </span><span style="font-family:Menlo;font-size:14px">3556.728838</span><br></div><div><span style="font-family:Menlo;font-size:14px"><br></span></div><div><span style="font-family:Menlo;font-size:14px">How does the MODE_selective affects the vibration?</span><span style="font-family:Menlo;font-size:14px"><br></span></div>
<div><br></div><div>I have attached the input and output files for geometry optimization and vibration frequency analysis.</div><div><br></div><div>Sorry to bother you and thanks for your help! <br></div><div>Jiamin Wang</div><div><br></div>
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