[CP2K-user] [CP2K:17349] Wannier center, xyz file contains same frame twice.

Md Masrul Huda mail2masrul at gmail.com
Fri Jul 22 01:16:33 UTC 2022

I am trying to calculate IR spectra using Wannier center, I saw that 
cll_wannier.xyz contains the same frame twice. I am not sure if it is okay 
or if I am doing something wrong.  

       MAX_ITER 10000
            FILENAME =cll_wannier.xyz
              MD 5

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