<br><br><div>hi guys, I try to plot pdos plot by method with from cpk website https://www.cp2k.org/exercises:2017_uzh_cmest:pdos</div><div>If I choose NLUMO 100, I can plot it very easily. However, when I choose to plot all LUMOs by<br></div><div>  &PRINT<br>       ! at the end of the SCF procedure generate cube files of the density<br>       &E_DENSITY_CUBE ON<br>       &END E_DENSITY_CUBE<br>       &PDOS<br>        FILENAME PDOS-all_box<br>        NLUMO -1<br>        COMPONENTS<br>       &END <br></div><div>this script gives an error:<br></div><div>user~/Documents/Dmitrii/CP2K/P1222FSI_with80mol%LiFSI/P1222FSI_CP2K/single_point/GAPW_10_6_minus1cation$
 python3 
'/home/md1/Documents/Dmitrii/CP2K/P1222FSI_with80mol%LiFSI/P1222FSI_CP2K/single_point/GAPW_10_6_minus1cation/get-smearing-pdos.py'
 
'/home/md1/Documents/Dmitrii/CP2K/P1222FSI_with80mol%LiFSI/P1222FSI_CP2K/single_point/GAPW_10_6_minus1cation/pdos.py'
 
'/home/md1/Documents/Dmitrii/CP2K/P1222FSI_with80mol%LiFSI/P1222FSI_CP2K/single_point/GAPW_10_6_minus1cation/p1222fsi_main_box-PDOS-all_box-k3-1.pdos'
 <br>Traceback (most recent call last):<br>  File 
"/home/md1/Documents/Dmitrii/CP2K/P1222FSI_with80mol%LiFSI/P1222FSI_CP2K/single_point/GAPW_10_6_minus1cation/get-smearing-pdos.py",
 line 47, in <module><br>    alpha = pdos(infilename1)<br>  File 
"/home/md1/Documents/Dmitrii/CP2K/P1222FSI_with80mol%LiFSI/P1222FSI_CP2K/single_point/GAPW_10_6_minus1cation/pdos.py",
 line 54, in __init__<br>    self.atom = firstline[6]<br>IndexError: list index out of range<br> Does anybody know what I should change in these scripts to avoid this error?</div><div>Files are here https://drive.google.com/drive/folders/1-cKWkg_FGEk_J7G--2eOOzuWYIUMVd6h?usp=sharing</div><div><br></div><div>Thanks a lot,</div><div>Dmitrii</div>