[CP2K-user] error in get-smearing-pdos.py from cp2k website
DMITRII Drugov
dresear... at gmail.com
Sun Apr 18 03:35:16 UTC 2021
hi guys, I try to plot pdos plot by method with from cpk website
https://www.cp2k.org/exercises:2017_uzh_cmest:pdos
If I choose NLUMO 100, I can plot it very easily. However, when I choose to
plot all LUMOs by
&PRINT
! at the end of the SCF procedure generate cube files of the density
&E_DENSITY_CUBE ON
&END E_DENSITY_CUBE
&PDOS
FILENAME PDOS-all_box
NLUMO -1
COMPONENTS
&END
this script gives an error:
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'
Traceback (most recent call last):
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>
alpha = pdos(infilename1)
File
"/home/md1/Documents/Dmitrii/CP2K/P1222FSI_with80mol%LiFSI/P1222FSI_CP2K/single_point/GAPW_10_6_minus1cation/pdos.py",
line 54, in __init__
self.atom = firstline[6]
IndexError: list index out of range
Does anybody know what I should change in these scripts to avoid this
error?
Files are here
https://drive.google.com/drive/folders/1-cKWkg_FGEk_J7G--2eOOzuWYIUMVd6h?usp=sharing
Thanks a lot,
Dmitrii
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