<div dir="ltr">William,<div><br></div><div>Thank you for sharing the link.</div><div><br></div><div>I used one example vibration analysis of CH3OH. I did geometry optimization firstly then vibration analysis.</div><div><br></div><div>The frequency I calculated is <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> <p class="p1"> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> </p><p class="p1"><span class="s1">342.851689 1039.576172 1096.878397</span></p><p class="p1"><span class="s1"> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> </span></p><p class="p1"><span class="s1">1140.517832 1347.932077 1425.993903</span></p><p class="p1"><span class="s1"> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> </span></p><p class="p1"><span class="s1">1450.918873 1465.520369 2918.957166</span></p><p class="p1"><span class="s1"> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> </span></p><p class="p1"><span class="s1">2974.601430 3047.125055 3729.013462</span></p> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> <p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;">But when I add &MODE_SELECTIVE SECTION:</span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;">&MODE_SELECTIVE</span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"> &INVOLVED_ATOMS</span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"> INVOLVED_ATOMS 1 2 3 4 5 6</span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"> &END INVOLVED_ATOMS</span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"> &END MODE_SELECTIVE</span></p><p class="p1">The frequency I get as following:</p><p class="p1"> <span style="font-variant-ligatures: no-common-ligatures;">133.836770</span></p> <style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style> <p class="p1"><span class="s1"> 136.627994</span></p> <p class="p1"><span class="s1"> 276.056147</span></p> <p class="p1"><span class="s1"> 374.890424</span></p> <p class="p1"><span class="s1"> 562.786370</span></p> <p class="p1"><span class="s1"> 724.098299</span></p> <p class="p1"><span class="s1"> 1040.119018</span></p> <p class="p1"><span class="s1"> 1107.515291</span></p> <p class="p1"><span class="s1"> 1148.009483</span></p> <p class="p1"><span class="s1"> 1350.244270</span></p> <p class="p1"><span class="s1"> 1425.916857</span></p> <p class="p1"><span class="s1"> 1450.335274</span></p> <p class="p1"><span class="s1"> 1464.896433</span></p> <p class="p1"><span class="s1"> 2918.750709</span></p> <p class="p1"><span class="s1"> 2974.309017</span></p> <p class="p1"><span class="s1"> 3047.161392</span></p> <p class="p1"><span class="s1"> 3729.107691</span></p><p class="p1"><br></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"> I get more modes when using &MODE_SELECTIVE. I have attached the output files.</span></p> <p class="p1"><span class="s1"> </span></p><p class="p1"><span class="s1"><br></span></p>On Monday, March 6, 2017 at 4:58:44 PM 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">Try to follow the Task No. 1 in the following link.<div><br><div><a href="https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red?s[]=vibrational" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_ethz_mmm%3Ainfra_red%3Fs%5B%5D%3Dvibrational\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH3NoLJAmAlkFwmOgvxlh9ErNixmA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_ethz_mmm%3Ainfra_red%3Fs%5B%5D%3Dvibrational\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH3NoLJAmAlkFwmOgvxlh9ErNixmA';return true;">https://www.cp2k.org/<wbr>exercises:2015_ethz_mmm:infra_<wbr>red?s[]=vibrational</a><br></div><div><br></div><div><br></div><div>Hope it helps.<br><br>在 2017年3月6日星期一 UTC-6上午10:48:47，<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 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> </div></blockquote></div></blockquote></div></div></blockquote></div></div></div></blockquote></div><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style><style type="text/css"> p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; font: 14.0px Menlo} span.s1 {font-variant-ligatures: no-common-ligatures} </style></div>