[Pw_forum] Raman Spectra

[ashkan shekaari]

Dear amreen
Because of the elimination of the core in pseudopotential methods , these
methods are not accurate enough in optical properties.

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jun 25, 2015 6:43 PM, "ashkan shekaari" <shekaari at gmail.com> 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> 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
>>
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>
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