Problem about running cp2k tutorial "How to calculate infrared and Raman spectra from MD"

M. Brehm brehmin... at googlemail.com
Thu May 22 16:34:59 UTC 2014


Dear Dongshan,

according to the manual of the current CP2k version, try to shift the 
"PRINT" section into the "LOCALIZATION" block, like this:

  &DFT

    &LOCALIZE
      METHOD CRAZY
      MAX_ITER 2000

      &PRINT
        &WANNIER_CENTERS
          IONS+CENTERS
          FILENAME =methanol_wannier.xyz
        &END
      &END   

    &END

  &END 


Hofefully this works for you. Unfortunately I currently cannot try this out 
for myself.
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