[Pw_forum] Raman spectra calculation using QE
can u tell me how raman intensity is calculated because in example IR intensity is given in example 9 On Tue, Nov 1, 2011 at 2:10 AM, wumindt2 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 0.000.0.117648.24780.0796 >2 0.000.0. 54851.87790.0878 >3 0.000.0. 5721.38990.1088 >4 0.000.0. 27197.63830.0792 >5 0.000.0.147366.77430.0728 >6 0.000.0. 79591.10520.0839 >7134.344.02730.0005 11088.31620.6209 >8240.107.19810.1622 16185.77660.1558 >9241.217.23130.2024 24875.87730.1058 > 10314.539.42933.0075 5175.33550.2916 > 11328.759.85570.1138 17701.21400.6847 > 12346.33 10.38273.1900 13146.61410.1307 > 13390.34 11.70200.1564 53220.00700.0658 > 14405.27 12.14969.5614 5754.01260.2673 > 15434.56 13.02775.7052303619.78840.0609 > 16470.12 14.09385.8666 2135.04500.5859 > 17551.14 16.52275.7194 5307.84460.7482 > 18663.69 19.89692.9906 11422.03260.7170 > 19664.81 19.93040.5153 14523.92400.4764 > 20679.62 20.3742 16.2637 2261.00760.2333 > 21745.02 22.33518.9307157046.73560.1277 > 22835.16 25.0373 11.9576 5478.45320.6700 > 23924.96 27.7294 18.0245 18670.74830.2741 > 24985.40 29.5415 40.4317 10913.62350.3922 > 25996.49 29.8738 20.1984 46086.85530.5930 > 26 1052.71 31.5592 13.6824 14469.33200.4908 > 27 1069.38 32.05910.0030 39309.33120.7484 > > Min WU > University of Saskachewan, Cananda > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2002/ab2ede56/attachment.htm
[Pw_forum] Raman spectra calculation using QE
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 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 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 0.000.0.117648.24780.0796 >>2 0.000.0. 54851.87790.0878 >>3 0.000.0. 5721.38990.1088 >>4 0.000.0. 27197.63830.0792 >>5 0.000.0.147366.77430.0728 >>6 0.000.0. 79591.10520.0839 >>7134.344.02730.0005 11088.31620.6209 >>8240.107.19810.1622 16185.77660.1558 >>9241.217.23130.2024 24875.87730.1058 >> 10314.539.42933.0075 5175.33550.2916 >> 11328.759.85570.1138 17701.21400.6847 >> 12346.33 10.38273.1900 13146.61410.1307 >> 13390.34 11.70200.1564 53220.00700.0658 >> 14405.27 12.14969.5614 5754.01260.2673 >> 15434.56 13.02775.7052303619.78840.0609 >> 16470.12 14.09385.8666 2135.04500.5859 >> 17551.14 16.52275.7194 5307.84460.7482 >> 18663.69 19.89692.9906 11422.03260.7170 >> 19664.81 19.93040.5153 14523.92400.4764 >> 20679.62 20.3742 16.2637 2261.00760.2333 >> 21745.02 22.33518.9307157046.73560.1277 >> 22835.16 25.0373 11.9576 5478.45320.6700 >> 23924.96 27.7294 18.0245 18670.74830.2741 >> 24985.40 29.5415 40.4317 10913.62350.3922 >> 25996.49 29.8738 20.1984 46086.85530.5930 >> 26 1052.71 31.5592 13.6824 14469.33200.4908 >> 27 1069.38 32.05910.0030 39309.33120.7484 >> >> 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://www.democritos.it/pipermail/pw_forum/attachments/2002/7d90c13d/attachment.htm
[Pw_forum] Raman spectra calculation using QE
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 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 0.000.0.117648.24780.0796 >2 0.000.0. 54851.87790.0878 >3 0.000.0. 5721.38990.1088 >4 0.000.0. 27197.63830.0792 >5 0.000.0.147366.77430.0728 >6 0.000.0. 79591.10520.0839 >7134.344.02730.0005 11088.31620.6209 >8240.107.19810.1622 16185.77660.1558 >9241.217.23130.2024 24875.87730.1058 > 10314.539.42933.0075 5175.33550.2916 > 11328.759.85570.1138 17701.21400.6847 > 12346.33 10.38273.1900 13146.61410.1307 > 13390.34 11.70200.1564 53220.00700.0658 > 14405.27 12.14969.5614 5754.01260.2673 > 15434.56 13.02775.7052303619.78840.0609 > 16470.12 14.09385.8666 2135.04500.5859 > 17551.14 16.52275.7194 5307.84460.7482 > 18663.69 19.89692.9906 11422.03260.7170 > 19664.81 19.93040.5153 14523.92400.4764 > 20679.62 20.3742 16.2637 2261.00760.2333 > 21745.02 22.33518.9307157046.73560.1277 > 22835.16 25.0373 11.9576 5478.45320.6700 > 23924.96 27.7294 18.0245 18670.74830.2741 > 24985.40 29.5415 40.4317 10913.62350.3922 > 25996.49 29.8738 20.1984 46086.85530.5930 > 26 1052.71 31.5592 13.6824 14469.33200.4908 > 27 1069.38 32.05910.0030 39309.33120.7484 > > Min WU > University of Saskachewan, Cananda > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2001/b091a178/attachment.htm
[Pw_forum] Raman spectra calculation using QE
On Oct 31, 2011, at 21:40 , wumindt2 wrote: > And what's the meaning of the [depol] column? depolarization ratio P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Raman spectra calculation using QE
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 0.000.0.117648.24780.0796 2 0.000.0. 54851.87790.0878 3 0.000.0. 5721.38990.1088 4 0.000.0. 27197.63830.0792 5 0.000.0.147366.77430.0728 6 0.000.0. 79591.10520.0839 7134.344.02730.0005 11088.31620.6209 8240.107.19810.1622 16185.77660.1558 9241.217.23130.2024 24875.87730.1058 10314.539.42933.0075 5175.33550.2916 11328.759.85570.1138 17701.21400.6847 12346.33 10.38273.1900 13146.61410.1307 13390.34 11.70200.1564 53220.00700.0658 14405.27 12.14969.5614 5754.01260.2673 15434.56 13.02775.7052303619.78840.0609 16470.12 14.09385.8666 2135.04500.5859 17551.14 16.52275.7194 5307.84460.7482 18663.69 19.89692.9906 11422.03260.7170 19664.81 19.93040.5153 14523.92400.4764 20679.62 20.3742 16.2637 2261.00760.2333 21745.02 22.33518.9307157046.73560.1277 22835.16 25.0373 11.9576 5478.45320.6700 23924.96 27.7294 18.0245 18670.74830.2741 24985.40 29.5415 40.4317 10913.62350.3922 25996.49 29.8738 20.1984 46086.85530.5930 26 1052.71 31.5592 13.6824 14469.33200.4908 27 1069.38 32.05910.0030 39309.33120.7484 Min WU University of Saskachewan, Cananda
