[Pw_forum] Regarding raman spectra

[Kondaiah Samudrala]

   Dear all,
   I get the result of cross section of Raman and IR. The results are:

#  mode   [cm-1]     [THz]      IR           Raman     depol
    1      0.00   -0.0001    0.0000         0.0000    0.7298
    2      0.00    0.0000    0.0000         0.0000    0.4596
    3      0.00    0.0000    0.0000         0.0000    0.3769
    4     72.48    2.1728    0.2093         0.0000    0.7221
    5    181.80    5.4503    0.0000      1725.7832    0.7500
    6    216.89    6.5023    0.0000      2083.4500    0.7500
    7    363.65   10.9021    0.0000     91729.5039    0.2795
    8    396.95   11.9001    0.0000    104976.3780    0.7500
    9    420.27   12.5992    0.0000         0.0000    0.6389
   10    425.05   12.7427    0.0000      1248.5419    0.7500
   11    451.38   13.5321    0.0000    329620.4654    0.3306
   12    460.15   13.7949    0.1942         0.0000    0.3225

   The result of raman data are very well compared with the experimental
result. But I am not able to plot Raman spectrum with this o/p using
XMGRACE.

   Please give me suggetion for plot raman spectra. Here with i attached
direct plot of my trail with xmgrace (2 and 5th colums) .

   What is the meaning of cross section in this calculation?

   Please provide norm conserving pseudopotential for phosphorus using GGA
(PBE or PW91) XC-functional ( Using LDA-CAPZ is already in website).

   Finally, for structural properties semiemperical correction of Vdw
interactions plays very importent role. But, Is there any  influence of
semiemperical  correction  to Vdw interaction on vibrational properties????
.

  I appreciate to all your instructions.

  with regards
  S.Appalakondaiah
  Research Schloar
  University of hyderabad
  Hyderabad
  India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120123/c3418c8e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Raman_Soectra.pdf
Type: application/pdf
Size: 3338 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120123/c3418c8e/attachment.pdf>