[Pw_forum] Raman intensity and problem in example 15 in the phonon examples

[Uri Argaman]

Dear QE users and developers
I try to obtain Raman intensity using ph.x and dynmat.x. I run example 15
in the phonon examples (espresso 5.4.0) and I get only IR intensity. The
plot of gnuplot give the Raman intensity but it is just the frequency in
Thz and not really the intensity:

plot 'plotdata_zno.dat' u (\$2):(\$3) title ' ZnO-RAMAN' w i lw 2

the file 'plotdata_zno.dat' contain:
   1     -0.00   -0.0000    0.0000
    2     -0.00   -0.0000    0.0000
    3     -0.00   -0.0000    0.0000
    4      0.00    0.0000    0.0000
    5      0.00    0.0000    0.0000
    6      0.00    0.0000    0.0000
    7     50.57    1.5161    0.0000
    8    107.07    3.2100    0.0000
    9    158.38    4.7482    0.0000
   10    215.37    6.4565    0.0000
   11    276.67    8.2943    0.0000
   12    337.61   10.1212    0.0000
(\$2):(\$3) This is the frequency in cm^-1 vs the frequency in THz. I do
not understand where is the real intensity.
After that I try to calculate the intensity with the following input:
For ph.x:
phonon  for NaCl
 &inputph
  tr2_ph=1.0d-15,
  prefix='NaCl',
  fildvscf='aldv',
  amass(1)=22.9898,
  amass(2)=35.453,
  outdir='/home/argaman/tmp/tmp17116/',
  fildyn='NaCl.dyn',
  trans=.true.,
  lraman=.true.,
  epsil=.true.,
 /
0 0 0

For dynmat.x:
 &input fildyn='NaCl.dyn', asr='simple'/

With norm-conserving PP and LDA. I still do not obtain the intensity for
Raman in the file NaCl.dm.out, only IR:

     Reading Dynamical Matrix from file NaCl.dyn
     ...Force constants read
     ...epsilon and Z* read
     ...Raman cross sections read
     A direction for q was not specified:TO-LO splitting will be absent

     Polarizability (A^3 units)
     multiply by 0.655304 for Clausius-Mossotti correction
         5.147271    0.000000    0.000000
         0.000000    5.147271    0.000000
         0.000000    0.000000    5.147271

     IR activities are in (D/A)^2/amu units

# mode   [cm-1]    [THz]      IR
    1      0.00    0.0000    0.0000
    2      0.00    0.0000    0.0000
    3      0.00    0.0000    0.0000
    4    183.55    5.5027    1.8492
    5    183.55    5.5027    1.8492
    6    183.55    5.5027    1.8492

Electronic dielectric permittivity tensor (F/m units)
         2.578030    0.000000    0.000000
         0.000000    2.578030    0.000000
         0.000000    0.000000    2.578030

 ... with zone-center polar mode contributions
         5.433926    0.000000    0.000000
         0.000000    5.433926    0.000000
         0.000000    0.000000    5.433926

What did I do wrong?

Uri Argaman
Ben-Gurion University
Israel
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170403/3d64ca5d/attachment.html>