<p dir="ltr">Dear amreen<br>
Because of the elimination of the core in pseudopotential methods , these methods are not accurate enough in optical properties. <br></p>
<p dir="ltr">Kind regards<br>
Ashkan Shekaari<br>
Tell: +98 933 459 7122; +98 921 346 7384</p>
<div class="gmail_quote">On Jun 25, 2015 6:43 PM, "ashkan shekaari" <<a href="mailto:shekaari@gmail.com">shekaari@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Dear<br>
Espresso is weak in optical area because of its pseudization method</p>
<p dir="ltr">Kind regards<br>
Ashkan Shekaari<br>
Tell: +98 933 459 7122 ; +98 921 346 7384<br>
Website: <a href="http://fizx.blogfa.com" target="_blank">http://fizx.blogfa.com</a><br>
Skype: ashkan-shekaari</p>
<div class="gmail_quote">On Jun 18, 2015 9:32 AM, "Amreen Bano" <<a href="mailto:banoamreen.7@gmail.com" target="_blank">banoamreen.7@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div><span style="font-size:12.8000001907349px">I am working on optical properties.</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px">I have run dynmat.x file and obtained the output below:</span><br style="font-size:12.8000001907349px"><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"># mode [cm-1] [THz] IR Raman depol.fact</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 1 -487.60 -14.6178 37.7287 277.8609 0.6461</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 2 -0.00 -0.0000 0.0000 334597.4170 0.7437</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 3 -0.00 -0.0000 0.0000 8113.2975 0.7291</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 4 -0.00 -0.0000 0.0000 25779.9020 0.7455</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 5 0.00 0.0000 0.0000 6417.8442 0.6634</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 6 0.00 0.0000 0.0000 171.7054 0.6246</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 7 0.00 0.0000 0.0000 29050.2808 0.7489</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 8 56.80 1.7028 4.4068 273118.7875 0.7446</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 9 160.49 4.8115 11.3630 55305.2885 0.7395</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 10 223.34 6.6954 3.8373 91527.1127 0.7438</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 11 327.82 9.8277 2.9918 21597.6373 0.7373</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 12 351.66 10.5424 1.9769 1081889.8225 0.7431</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 13 555.84 16.6637 3.8963 13013.8834 0.2450</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 14 748.23 22.4315 9.1009 3164.2275 0.1576</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px"> 15 790.74 23.7059 5.1725 764.0895 0.5078.</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px">With the 2nd and 5th column i can form raman spectra, but output contains</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px">very few values which is giving abnormal plot.</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px">how can i plot a correct and smooth plot for raman spectra.</span><br style="font-size:12.8000001907349px"><span style="font-size:12.8000001907349px">please suggest me the correct path.</span><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div style="font-family:arial;font-size:small">Amreen Bano</div><div style="font-family:arial;font-size:small">Department of Physics,</div><div style="font-family:arial;font-size:small">Barkatullah University,</div><div style="font-family:arial;font-size:small">Bhopal-462 026</div><div style="font-family:arial;font-size:small">INDIA</div><div style="font-family:arial;font-size:small">+91-9993515955</div><div style="font-family:arial;font-size:small"><a href="mailto:banoamreen.7@gmail.com" target="_blank">banoamreen.7@gmail.com</a></div></div></div>
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