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<p> Dear Prof. Nicola,</p><p><br></p><p>Sorry for asking one more question that relates to Raman calculation in quantum espresso. In the example 15 of the phonon package (related to calculation of Raman and IR spectrum for ZnO and CO2), I do not see any Data column for Raman intensities for both CO2 and ZnO yet the script mentioned for ploting with the help of gnuplot mentions that the 2nd and 4th column are for wave number cm-1 and Raman intensities respectively. I am using version 5.1 and I have tested CO2, ZnO and Cu2O and but was not able to generate any column for Raman like Amreen has got. Surely, something wrong with my technique/understanding.</p><p>Prof. Julen's page shows the plots and the method and I followed it exactly as mentioned on this page (same as in example 15).</p><p> http://larrucea.eu/compute-ir-raman-spectra-qe/</p><p><br></p><p>Best wishes</p><p>Masood</p><p>UNIST, Korea. <br></p><p><br></p><blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px;"><p style="padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0pt; font-family: Gulim,AppleGothic,sans-serif; font-size: 10pt;">------------ Original Message ------------<br><b>From :</b> "Nicola Marzari"<nicola.marzari@epfl.ch><br><b>To :</b> "PWSCF Forum" <pw_forum@pwscf.org><br><b>Subject :</b> Re: [Pw_forum] Raman Spectra<br><b>Date :</b> 2015/06/25 16:23</p><div style="font-family: Gulim,AppleGothic,sans-serif; font-size: 10pt;"><p>
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Dear Ashkan,
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<br>
not sure what you mean - optical properties require
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TDDFT or GW, and TDDFT is fully integrated in QE, and for GW
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one can use both the gamma-point package of Umari, or Yambo on
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top of QE.
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Amreen is any case asking about Raman, that is vibratonal.
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My advice to Amreeen is to focus on phonon calculations first,
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since -487 is not really a good result to have for a phonon
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frequency.
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nicola
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On 25/06/2015 16:13, ashkan shekaari wrote:
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> Dear
<br>
> Espresso is weak in optical area because of its pseudization method
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>
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> Kind regards
<br>
> Ashkan Shekaari
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> Tell: +98 933 459 7122 ; +98 921 346 7384
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> Website: <a href="http://fizx.blogfa.com" target="_blank">http://fizx.blogfa.com</a>
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> Skype: ashkan-shekaari
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>
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> On Jun 18, 2015 9:32 AM, "Amreen Bano" <banoamreen.7@gmail.com
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> <mailto:banoamreen.7@gmail.com>> wrote:
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>
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> Dear all,
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>
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> I am working on optical properties.
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> I have run dynmat.x file and obtained the output below:
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>
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> # mode [cm-1] [THz] IR Raman depol.fact
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> 1 -487.60 -14.6178 37.7287 277.8609 0.6461
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> 2 -0.00 -0.0000 0.0000 334597.4170 0.7437
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> 3 -0.00 -0.0000 0.0000 8113.2975 0.7291
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> 4 -0.00 -0.0000 0.0000 25779.9020 0.7455
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> 5 0.00 0.0000 0.0000 6417.8442 0.6634
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> 6 0.00 0.0000 0.0000 171.7054 0.6246
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> 7 0.00 0.0000 0.0000 29050.2808 0.7489
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> 8 56.80 1.7028 4.4068 273118.7875 0.7446
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> 9 160.49 4.8115 11.3630 55305.2885 0.7395
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> 10 223.34 6.6954 3.8373 91527.1127 0.7438
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> 11 327.82 9.8277 2.9918 21597.6373 0.7373
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> 12 351.66 10.5424 1.9769 1081889.8225 0.7431
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> 13 555.84 16.6637 3.8963 13013.8834 0.2450
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> 14 748.23 22.4315 9.1009 3164.2275 0.1576
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> 15 790.74 23.7059 5.1725 764.0895 0.5078.
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> With the 2nd and 5th column i can form raman spectra, but output
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> contains
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> very few values which is giving abnormal plot.
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> how can i plot a correct and smooth plot for raman spectra.
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> please suggest me the correct path.
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>
<br>
> --
<br>
> Amreen Bano
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> Department of Physics,
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> Barkatullah University,
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> Bhopal-462 026
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> INDIA
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> +91-9993515955
<br>
> banoamreen.7@gmail.com <mailto:banoamreen.7@gmail.com>
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>
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<br>
--
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<br>
----------------------------------------------------------------------
<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
<br>
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