[Pw_forum] Raman Spectra

[Nicola Marzari]

Dear Ashkan,

not sure what you mean - optical properties require
TDDFT or GW, and TDDFT is fully integrated in QE, and for GW
one can use both the gamma-point package of Umari, or Yambo on
top of QE.

Amreen is any case asking about Raman, that is vibratonal.
My advice to Amreeen is to focus on phonon calculations first,
since -487 is not really a good result to have for a phonon
frequency.

			nicola


On 25/06/2015 16:13, ashkan shekaari wrote:
> Dear
> Espresso is weak in optical area because of its pseudization method
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
> Skype: ashkan-shekaari
>
> On Jun 18, 2015 9:32 AM, "Amreen Bano" <banoamreen.7 at gmail.com
> <mailto:banoamreen.7 at gmail.com>> wrote:
>
>     Dear all,
>
>     I am working on optical properties.
>     I have run dynmat.x file and obtained the output below:
>
>     # mode   [cm-1]    [THz]      IR          Raman   depol.fact
>          1   -487.60  -14.6178   37.7287       277.8609    0.6461
>          2     -0.00   -0.0000    0.0000    334597.4170    0.7437
>          3     -0.00   -0.0000    0.0000      8113.2975    0.7291
>          4     -0.00   -0.0000    0.0000     25779.9020    0.7455
>          5      0.00    0.0000    0.0000      6417.8442    0.6634
>          6      0.00    0.0000    0.0000       171.7054    0.6246
>          7      0.00    0.0000    0.0000     29050.2808    0.7489
>          8     56.80    1.7028    4.4068    273118.7875    0.7446
>          9    160.49    4.8115   11.3630     55305.2885    0.7395
>         10    223.34    6.6954    3.8373     91527.1127    0.7438
>         11    327.82    9.8277    2.9918     21597.6373    0.7373
>         12    351.66   10.5424    1.9769   1081889.8225    0.7431
>         13    555.84   16.6637    3.8963     13013.8834    0.2450
>         14    748.23   22.4315    9.1009      3164.2275    0.1576
>         15    790.74   23.7059    5.1725       764.0895    0.5078.
>     With the 2nd and 5th column i can form raman spectra, but output
>     contains
>     very few values which is giving abnormal plot.
>     how can i plot a correct and smooth plot for raman spectra.
>     please suggest me the correct path.
>
>     --
>     Amreen Bano
>     Department of Physics,
>     Barkatullah University,
>     Bhopal-462 026
>     INDIA
>     +91-9993515955
>     banoamreen.7 at gmail.com <mailto:banoamreen.7 at gmail.com>
>
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-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL