<div class="sensEdContentAreaCls" data-id="sensEdContentArea" style="color:#000;font-size:10pt;font-family:돋움 !important;padding:0;margin:0;line-height:1.5;background-color: transparent;">
<p>I expect the THz regions. </p>
<p><br></p>
<p><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Program DYNMAT v.6.6 starts on 30Nov2022 at 13: 3: 6</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>This program is part of the open-source Quantum ESPRESSO suite</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>for quantum simulation of materials; please cite</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>URL <a href="http://www.quantum-espresso.org",">http://www.quantum-espresso.org",</a></span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>in publications or presentations arising from this work. More details at</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Parallel version (MPI), running on<span class="Apple-converted-space"> </span>64 processors</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>MPI processes distributed on <span class="Apple-converted-space"> </span>1 nodes</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>R & G space division:<span class="Apple-converted-space"> </span>proc/nbgrp/npool/nimage =<span class="Apple-converted-space"> </span>64</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Fft bands division: <span class="Apple-converted-space"> </span>nmany <span class="Apple-converted-space"> </span>= <span class="Apple-converted-space"> </span>1</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Reading Dynamical Matrix from file dmat.ice</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Message from routine latgen:</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>nonexistent bravais lattice</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>...Force constants read</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>...epsilon and Z* not read (not found on file)</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =<span class="Apple-converted-space"> </span>0.000000E+00</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=<span class="Apple-converted-space"> </span>1.672276E+00</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>A direction for q was not specified:TO-LO splitting will be absent</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>Polarizability (A^3 units)</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>multiply by 1.000000 for Clausius-Mossotti correction</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>0.000000<span class="Apple-converted-space"> </span>0.000000<span class="Apple-converted-space"> </span>0.000000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>0.000000<span class="Apple-converted-space"> </span>0.000000<span class="Apple-converted-space"> </span>0.000000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>0.000000<span class="Apple-converted-space"> </span>0.000000<span class="Apple-converted-space"> </span>0.000000</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>IR activities are in (D/A)^2/amu units</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"># mode <span class="Apple-converted-space"> </span>[cm-1]<span class="Apple-converted-space"> </span>[THz]<span class="Apple-converted-space"> </span>IR</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>1<span class="Apple-converted-space"> </span>-75.79 <span class="Apple-converted-space"> </span>-2.2720<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>2<span class="Apple-converted-space"> </span>-37.24 <span class="Apple-converted-space"> </span>-1.1165<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>3 <span class="Apple-converted-space"> </span>-0.00 <span class="Apple-converted-space"> </span>-0.0000<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>4 <span class="Apple-converted-space"> </span>-0.00 <span class="Apple-converted-space"> </span>-0.0000<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>5 <span class="Apple-converted-space"> </span>-0.00 <span class="Apple-converted-space"> </span>-0.0000<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>6<span class="Apple-converted-space"> </span>0.00<span class="Apple-converted-space"> </span>0.0000<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>7<span class="Apple-converted-space"> </span>0.00<span class="Apple-converted-space"> </span>0.0000<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>8<span class="Apple-converted-space"> </span>0.00<span class="Apple-converted-space"> </span>0.0000<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>9 <span class="Apple-converted-space"> </span>36.64<span class="Apple-converted-space"> </span>1.0984<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>10 <span class="Apple-converted-space"> </span>54.73<span class="Apple-converted-space"> </span>1.6407<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>11<span class="Apple-converted-space"> </span>102.53<span class="Apple-converted-space"> </span>3.0739<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>12<span class="Apple-converted-space"> </span>149.04<span class="Apple-converted-space"> </span>4.4681<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>13<span class="Apple-converted-space"> </span>164.93<span class="Apple-converted-space"> </span>4.9445<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>14<span class="Apple-converted-space"> </span>192.72<span class="Apple-converted-space"> </span>5.7776<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>15<span class="Apple-converted-space"> </span>227.66<span class="Apple-converted-space"> </span>6.8250<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>16<span class="Apple-converted-space"> </span>267.36<span class="Apple-converted-space"> </span>8.0153<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>17<span class="Apple-converted-space"> </span>285.24<span class="Apple-converted-space"> </span>8.5512<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>18<span class="Apple-converted-space"> </span>293.18<span class="Apple-converted-space"> </span>8.7892<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>19<span class="Apple-converted-space"> </span>321.99<span class="Apple-converted-space"> </span>9.6530<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>20<span class="Apple-converted-space"> </span>369.50 <span class="Apple-converted-space"> </span>11.0774<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>21<span class="Apple-converted-space"> </span>412.30 <span class="Apple-converted-space"> </span>12.3604<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>22<span class="Apple-converted-space"> </span>451.21 <span class="Apple-converted-space"> </span>13.5268<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>23<span class="Apple-converted-space"> </span>632.85 <span class="Apple-converted-space"> </span>18.9724<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>24<span class="Apple-converted-space"> </span>684.68 <span class="Apple-converted-space"> </span>20.5261<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>25 <span class="Apple-converted-space"> </span>1496.53 <span class="Apple-converted-space"> </span>44.8648<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>26 <span class="Apple-converted-space"> </span>1555.61 <span class="Apple-converted-space"> </span>46.6361<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>27 <span class="Apple-converted-space"> </span>1580.23 <span class="Apple-converted-space"> </span>47.3741<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>28 <span class="Apple-converted-space"> </span>1631.14 <span class="Apple-converted-space"> </span>48.9004<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>29 <span class="Apple-converted-space"> </span>2740.44 <span class="Apple-converted-space"> </span>82.1563<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>30 <span class="Apple-converted-space"> </span>3471.91<span class="Apple-converted-space"> </span>104.0852<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>31 <span class="Apple-converted-space"> </span>3529.84<span class="Apple-converted-space"> </span>105.8220<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>32 <span class="Apple-converted-space"> </span>3638.44<span class="Apple-converted-space"> </span>109.0778<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>33 <span class="Apple-converted-space"> </span>3669.62<span class="Apple-converted-space"> </span>110.0124<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>34 <span class="Apple-converted-space"> </span>3749.35<span class="Apple-converted-space"> </span>112.4027<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>35 <span class="Apple-converted-space"> </span>3753.60<span class="Apple-converted-space"> </span>112.5302<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>36 <span class="Apple-converted-space"> </span>3885.63<span class="Apple-converted-space"> </span>116.4882<span class="Apple-converted-space"> </span>0.0000</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85); min-height: 21px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p>
<p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>DYNMAT <span class="Apple-converted-space"> </span>:<span class="Apple-converted-space"> </span>0.81s CPU<span class="Apple-converted-space"> </span>1.22s WALL</span></p>
<p><br></p>
<div style="line-height: 18px; font-size: 9pt;">
this is my dymat outfile.
</div>
<div style="line-height: 18px; font-size: 9pt;">
Can you tell me how enable the calculation of dielectric constant and effective charges?
</div>
<div style="line-height: 18px; font-size: 9pt;">
<br>
</div>
<div style="line-height: 18px; font-size: 9pt;">
Thanks
</div>
<div style="line-height: 18px; font-size: 9pt;">
jang
</div>
<div style="line-height: 18px; font-size: 9pt;">
-----------------------원본 메세지-----------------------
<br> 보낸사람: "Lorenzo Paulatto"<lorenzo.paulatto@cnrs.fr>
<br> 받는사람: users@lists.quantum-espresso.org
<br> 보낸날짜: 2022-11-28 18:14:12 GMT +0900 (Asia/Seoul)
<br>제목: Re: [QE-users] No IR vibrational peak
</div>
<p> </p>
<p> </p>
<p>Dear Janglight,</p>
<p>where did you expect the peak to appear exactly ? The classification of peaks as IR or Raman active is in the output of phonon, which you did not post. The program dynmat can also give the cross-section, but you need to enable the calculation of dielectric constant and effective charges.<br></p>
<p>Kind regards<br></p>
<p>p.s. The square threshold of 1.d-14 is probably not tight enough.<br></p>
<div class="moz-cite-prefix">
On 28/11/2022 03:37, 홍장희 wrote:
<br>
</div>
<blockquote type="cite" cite="mid:36263033267d4491ac9c804e4e965bf7@uos.ac.kr">
<x-meta http-equiv="undefined" content="text/html; charset=UTF-8"></x-meta>
<div class="sensEdContentAreaCls" data-id="sensEdContentArea" style="color: rgb(0, 0, 0); font-size: 10pt; padding: 0px; margin: 0px; line-height: 1.5; background-color: transparent; font-family: 돋움 !important;">
<p>Hi,</p>
<p><br></p>
<p>I was calculated ice cluster's vibration using ph.x.</p>
<p><br></p>
<p>but no IR peaks appeared.</p>
<p><br></p>
<p>I don't know the reason.</p>
<p><br></p>
<p>here my input & output</p>
<p><br></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">Normal modes for Wurtzite</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>&inputph</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>tr2_ph=1.0d-14,</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>prefix='ice_scf',</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>outdir='./out/'</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>epsil=.false.,</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>trans=.true.,</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>asr=.true.</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>fildyn='dmat.ice'</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>/</span></p>
<p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 16px; line-height: normal; font-family: Monaco; color: rgb(242, 242, 242); background-color: rgba(0, 0, 0, 0.85);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space"> </span>0.0 0.0 0.0</span></p>
<p><br class="Apple-interchange-newline"> <br></p>
<p>Thanks</p>
</div>
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<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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<div class="moz-signature">
--
<br>
<small>Dr. Lorenzo Paulatto<br> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br> phone: +33 (0)1 442 79822 / skype: paulatz<br> <a href="http://www.impmc.upmc.fr/~paulatto/" class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> - <a href="https://anharmonic.github.io/" class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small>
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