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<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">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<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>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>
<img id="mailexp" heigh="0"
src="https://webmail.uos.ac.kr/receipt/notification.do?p=d0a1e4c640ab4e637d5272430d8255d3b6d47b9fdb187019da9fc48748bdd24955c09a09665ec8c3d028f468859591fe2e2e24d5dd1e997de32c78f71e92edf01ae2d19b76e980b93eade88d60b1608a4e24ea97ff58d15700bc50f4ba6c20d5"
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<small>Dr. Lorenzo Paulatto<br>
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