[QE-users] Infrared Intensity - unexpected values

[ivanpck-cetmic.unlp.edu.ar]

Hello to everyone,

I'm working with ph.x and dynmat.x in a system based on kaolinite 
(insulator) to obtain IR frequencies and intensities using the follow 
inputs:

Normal modes for 22Hil-1
&inputph
recover=.true.,
tr2_ph=1.0d-14,
prefix='2Hil',
max_seconds= 200000,
amass(1)=26.9815, amass(2)=28.0860, amass(3)=15.9994, amass(4)=1.00797,
outdir='outdir1/'
epsil=.true., trans=.true., asr=.true.,
fildyn='dmat.2Hil'
/
0.0 0.0 0.0

&input
fildyn='dmat.2Hil', asr='simple', q(1)=1.0, q(2)=0.0, q(3)=0.0 /

There is no problem or error message with that calculations, but the 
results for the dynmat.out are strage and I don't know how to solve it. 
I mean, the third column, named IR, gives me values greater than 100 
(below). Could somebudy help me?

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

# mode   [cm-1]    [THz]    IR

....

71        970.50       29.0948     92.6530
72        973.60       29.1877     81.3700
73        991.41       29.7218     15.0515
74      1000.71       30.0006     24.4684
75      1037.95       31.1170   144.1523
76      1049.78       31.4716       5.3259
77      1067.96       32.0165       0.3261
78      1094.13       32.8011     31.5388
79      1170.91       35.1029       5.2444
80      2196.18       65.8399  1639.8092
81      3541.70     106.1776    517.0791
82      3624.17     108.6499    420.1149
83      3646.14     109.3085    454.4368
84      3695.95     110.8019    562.9540

Thanks

------------

Polcowñuk Iriarte Ivan A.

National University of La Plata, Argentina.
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