<div dir="ltr">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. </div>