[Pw_forum] Regarding raman tensor components

[Arun Kumar Manna]

 Dear All,
 Could anybody please tell me how the raman tensor components are written in
 the output file? Here I have attached the some portion of my output file
 containing raman tensors and corresponding frequencies. I got 2
 (-ve) frequency values but this should not be happened, it should be close
 to zero for gamma point calculation.
 I have 2 atom per unit cell.

  Raman tensor (A^2)

 atom #    1    pol.  1
  0.580430157418E+01      0.251559399806E-15      0.000000000000E+00
0.000000000000E+00     -0.275157990883E+01      0.000000000000E+00
0.000000000000E+00      0.000000000000E+00      0.981426367951E+00
 atom #    1    pol.  2
 -0.503118799612E-15      0.207169333588E+01      0.000000000000E+00
  0.207169333588E+01      0.201247519845E-14      0.000000000000E+00
0.000000000000E+00      0.000000000000E+00      0.000000000000E+00
 atom #    1    pol.  3
  0.104026700307E-26      0.180179623869E-26      0.178349023792E+01
0.180179623869E-26      0.312080425139E-26      0.000000000000E+00
0.178349023792E+01      0.000000000000E+00      0.000000000000E+00
 atom #    2    pol.  1
 -0.580430157418E+01     -0.251559399806E-15      0.000000000000E+00
  0.000000000000E+00      0.275157990883E+01      0.000000000000E+00
0.000000000000E+00      0.000000000000E+00     -0.981426367951E+00
 atom #    2    pol.  2
  0.503118799612E-15     -0.207169333588E+01      0.000000000000E+00
 -0.207169333588E+01     -0.201247519845E-14      0.000000000000E+00
  0.000000000000E+00      0.000000000000E+00      0.000000000000E+00
 atom #    2    pol.  3
  0.104026700307E-26      0.180179623869E-26     -0.178349023792E+01
0.180179623869E-26      0.312080425139E-26      0.000000000000E+00
 -0.178349023792E+01      0.000000000000E+00      0.000000000000E+00

  omega( 1) =      -7.762658 [THz] =    -258.936116 [cm-1]
  omega( 2) =      -1.523313 [THz] =     -50.812602 [cm-1]
  omega( 3) =       2.554965 [THz] =      85.225041 [cm-1]
  omega( 4) =       4.840206 [THz] =     161.452955 [cm-1]
  omega( 5) =       5.290463 [THz] =     176.472039 [cm-1]
  omega( 6) =      40.167212 [THz] =    1339.842894 [cm-1]

  Please help me to understand this.

  Thanks in advance,
   Arun

-- 
PhD Student
JNCASR, Bangalore-560064
India



-- 
PhD Student
JNCASR, Bangalore-560064
India