ABINIT Discussion Forums

Posted: **Thu Aug 02, 2012 9:13 am**

Dear users,
I want to know how to obtain the Ranman scttering spectra using Abinit like following paper (J. Phys.: Condens. Matter 19 (2007)456202).

: A is experiment and B is calculated by Abinit

i am wondering this spectra is plotted using the Oscillator strengths (giving below) in the ouput file of tnlo_5 and folding by the experimental linewidth, am i right ?

Code: Select all

 Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2)
 Mode number.       xx          yy          zz          xy          xz          yz
;   1     Real    5.4583E-18  2.2643E-20  1.5971E-22  3.5155E-19 -2.9525E-20 -1.9016E-21
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;   2     Real    1.5600E-20  6.1456E-18  2.7701E-21  3.0963E-19  6.5737E-21  1.3047E-19
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;   3     Real    1.7023E-20  1.1073E-20  2.9201E-20  1.3729E-20 -2.2295E-20 -1.7982E-20
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00 -0.0000E+00
;   4     Real    5.7478E-04  8.5437E-23  2.9987E-20 -2.2160E-13  4.1517E-12 -1.6006E-21
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00  0.0000E+00  0.0000E+00
;   5     Real    1.2842E-20  5.7478E-04  1.9256E-19  2.7169E-12  4.9728E-20  1.0520E-11
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;   6     Real    7.6819E-05  1.3216E-19  7.7417E-19  3.1863E-12 -7.7117E-12 -3.1987E-19
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00 -0.0000E+00
;   7     Real    1.1259E-20  7.6819E-05  3.6048E-19  9.3001E-13 -6.3708E-20 -5.2623E-12
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;   8     Real    3.3687E-19  2.1528E-19  5.1640E-19 -2.6930E-19  4.1708E-19 -3.3343E-19
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00
;   9     Real    1.0363E-19  5.2836E-19  1.3274E-03  2.3399E-19 -1.1728E-11 -2.6483E-11
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;  10     Real    2.8582E-04  2.9489E-19  7.6909E-19 -9.1807E-12  1.4826E-11 -4.7623E-19
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00  0.0000E+00  0.0000E+00
;  11     Real    1.9512E-22  2.8582E-04  1.3562E-18  2.3615E-13  1.6267E-20  1.9688E-11
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;  12     Real    7.7490E-21  2.5268E-20  1.4244E-04  1.3993E-20  1.0506E-12  1.8972E-12
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;  13     Real    2.9669E-20  2.1799E-20  6.5803E-21 -2.5431E-20  1.3973E-20 -1.1977E-20
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00  0.0000E+00  0.0000E+00
;  14     Real    1.1951E-04  1.5430E-19  2.4548E-20 -4.2943E-12 -1.7128E-12  6.1544E-20
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
;  15     Real    6.9787E-21  1.1951E-04  1.6818E-19 -9.1327E-13  3.4259E-20 -4.4833E-12
;         Imag    0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00  0.0000E+00  0.0000E+00
;  16     Real    1.4373E-20  3.8805E-19  1.6321E-05  7.4682E-20  4.8433E-13  2.5166E-12
......

Thanks in advanced

Cheers

Sheleon

Posted: **Sat Aug 11, 2012 10:42 am**

Dear Zhang,

Razvan Caracas published a few papers on Raman spectra calculated with abinit. You can, for example, use the procedure from one of his papers in order to obtain the spectrum like in the figure you sent:

Physics of the Earth and Planetary Interiors 174 (2009) 113–121

It seems to me that the Raman line widths (FWHMs) were taken from the experimental data. If you'd like to calculate them, you could follow the procedure used by Cardona and his team, for example in:

PRL 90, 055510 (2003)

I hope this helps.

Igor L.

Posted: **Wed Aug 15, 2012 8:07 am**

Igor L
Thank you for your advise, it helps a lot.

Cheers!

Sheleon

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