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<p>Hello to everyone,</p>
<p>I'm working with ph.x and dynmat.x in a system based on kaolinite (insulator) to obtain IR frequencies and intensities using the follow inputs:</p>
<p>Normal modes for 22Hil-1<br />&inputph<br />recover=.true.,<br />tr2_ph=1.0d-14,<br />prefix='2Hil',<br />max_seconds= 200000,<br />amass(1)=26.9815, amass(2)=28.0860, amass(3)=15.9994, amass(4)=1.00797,<br />outdir='outdir1/'<br />epsil=.true., trans=.true., asr=.true.,<br />fildyn='dmat.2Hil'<br />/<br />0.0 0.0 0.0<br /><br />&input<br />fildyn='dmat.2Hil', asr='simple', q(1)=1.0, q(2)=0.0, q(3)=0.0 /</p>
<p>There is no problem or error message with that calculations, but the results for the dynmat.out are strage and I don't know how to solve it. I mean, the third column, named IR, gives me values greater than 100 (below). Could somebudy help me?</p>
<p>IR activities are in (D/A)^2/amu units</p>
<p># mode [cm-1] [THz] IR</p>
<p>....</p>
<p>71 970.50 29.0948 92.6530<br />72 973.60 29.1877 81.3700<br />73 991.41 29.7218 15.0515<br />74 1000.71 30.0006 24.4684<br />75 1037.95 31.1170 144.1523<br />76 1049.78 31.4716 5.3259<br />77 1067.96 32.0165 0.3261<br />78 1094.13 32.8011 31.5388<br />79 1170.91 35.1029 5.2444<br />80 2196.18 65.8399 1639.8092<br />81 3541.70 106.1776 517.0791<br />82 3624.17 108.6499 420.1149<br />83 3646.14 109.3085 454.4368<br />84 3695.95 110.8019 562.9540</p>
<p>Thanks</p>
<p>------------</p>
<p>Polcowñuk Iriarte Ivan A.</p>
<p>National University of La Plata, Argentina.</p>
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