Raman spectra

[samala nagaprasad reddy]

Hi all,
  I am trying to simulate Raman spectra from a CP2K MD simulations. Saved
Wannier centers data, and trying wannier centers data as input to generate
Raman spectra, and didn't succeed, if some one provide details (travis.log
file) I will be very thankful. The below section using to save wannier
centers. I am new to Travis and played several ways and didn't work at all.
here, attached the files to know the details.
​
 polarizability-pos-1.xyz
<https://drive.google.com/file/d/1U1dUdiL0EK0ya-vWn4GexRhCW4a5cikf/view?usp=drive_web>
​​
 polarizability_wannier.xyz
<https://drive.google.com/file/d/1rhoLiJEtAAdSHkMhnYCNtiM4mTdSnQ5O/view?usp=drive_web>
​​
 travis.log
<https://drive.google.com/file/d/1K9szDz1pfD1gBeudthy9EeiAVHTKDbLo/view?usp=drive_web>
​

&LOCALIZE
 METHOD CRAZY
 MAX_ITER 2000
 &PRINT
  &WANNIER_CENTERS
   IONS+CENTERS
   FILENAME = polarizability_wannier.xyz
  &END
 &END
&END
&PERIODIC_EFIELD
 INTENSITY 5.000000E-04
 POLARISATION 1.0 0.0 0.0
&END



I look forward to hear the solution
Thanks in advance
Nagaprasad
Prof. Noam Agmon's group
Hebrew University.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180513/1f09d6b4/attachment.htm>