Hey, <div>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.  </div><div><br></div><div>     &LOCALIZE<br>       MAX_ITER 10000<br>       &PRINT<br>         &WANNIER_CENTERS<br>            IONS+CENTERS<br>            FILENAME =cll_wannier.xyz<br>            &EACH<br>              MD 5<br>            &END<br>         &END<br>       &END<br>     &END<br></div><div><br></div><div><br></div>

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