[Pw_forum] Raman spectra calculation using QE

[Sanjeev Gupta]

see the examples of espresso. there u can find the answer of your question.

wishes
SKG

On Tue, Nov 1, 2011 at 9:56 AM, bhabya sahoo <bdslipun at gmail.com> wrote:

> can u explain me the procedure for calculating ramman spectra in esp[resso
>
> i am a new user
>
>
>
>
>
>
> b d sahoo
> mumbai barc
>
>
> On Tue, Nov 1, 2011 at 2:10 AM, wumindt2 <wumindt2 at zju.edu.cn> wrote:
>
>> Dear All,
>>
>> I calculated the Raman intensity of quartz and got the result shown below.
>> To plot the Raman spectra, colume [cm-1] should be the x axis, is colume
>> [Raman]
>> exactly the y axis?  And what's the meaning of the [depol] colume?
>>
>> By the way, since epsil can only be calculated at q=0, does it mean there
>> is no convergence test of Raman spectra with respect to q point?
>>
>> Thanks for any help!
>> "
>>     IR cross sections are in (D/A)^2/amu units
>>     Raman cross sections are in A^4/amu units
>>     multiply Raman by 0.435857 for Clausius-Mossotti correction
>>
>> #  mode   [cm-1]     [THz]      IR           Raman     depol
>>    1      0.00    0.0000    0.0000    117648.2478    0.0796
>>    2      0.00    0.0000    0.0000     54851.8779    0.0878
>>    3      0.00    0.0000    0.0000      5721.3899    0.1088
>>    4      0.00    0.0000    0.0000     27197.6383    0.0792
>>    5      0.00    0.0000    0.0000    147366.7743    0.0728
>>    6      0.00    0.0000    0.0000     79591.1052    0.0839
>>    7    134.34    4.0273    0.0005     11088.3162    0.6209
>>    8    240.10    7.1981    0.1622     16185.7766    0.1558
>>    9    241.21    7.2313    0.2024     24875.8773    0.1058
>>   10    314.53    9.4293    3.0075      5175.3355    0.2916
>>   11    328.75    9.8557    0.1138     17701.2140    0.6847
>>   12    346.33   10.3827    3.1900     13146.6141    0.1307
>>   13    390.34   11.7020    0.1564     53220.0070    0.0658
>>   14    405.27   12.1496    9.5614      5754.0126    0.2673
>>   15    434.56   13.0277    5.7052    303619.7884    0.0609
>>   16    470.12   14.0938    5.8666      2135.0450    0.5859
>>   17    551.14   16.5227    5.7194      5307.8446    0.7482
>>   18    663.69   19.8969    2.9906     11422.0326    0.7170
>>   19    664.81   19.9304    0.5153     14523.9240    0.4764
>>   20    679.62   20.3742   16.2637      2261.0076    0.2333
>>   21    745.02   22.3351    8.9307    157046.7356    0.1277
>>   22    835.16   25.0373   11.9576      5478.4532    0.6700
>>   23    924.96   27.7294   18.0245     18670.7483    0.2741
>>   24    985.40   29.5415   40.4317     10913.6235    0.3922
>>   25    996.49   29.8738   20.1984     46086.8553    0.5930
>>   26   1052.71   31.5592   13.6824     14469.3320    0.4908
>>   27   1069.38   32.0591    0.0030     39309.3312    0.7484
>>
>> Min WU
>> University of Saskachewan, Cananda
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111102/7d90c13d/attachment.html>