Error obtained when adding a BAND_STRUCTURE section in the input

[Nico Holmberg]

Hi,

K-point functionality is available from CP2K version 4.1 onwards. The 
output suggests that you are using an older version because the KPOINTS 
section is not recognized (assuming the section was placed in the correct 
subsection i.e. FORCE_EVAL&DFT). Your input will only work using the trunk 
version of CP2K (the section related to band_structure printing has been 
moved since version 4.1.). 

BR,

Nico

sunnuntai 25. kesäkuuta 2017 20.53.03 UTC+3 Cristiana Passiu kirjoitti:
>
> Dear all,
> I added the following sections to an energy calculation input in order to 
> be able to plot the band structure:
>
>     &KPOINTS
>
>       SCHEME MONKHORST-PACK 3 3 1
>
>       SYMMETRY OFF 
>
>       WAVEFUNCTIONS REAL
>
>       FULL_GRID .TRUE.
>
>       PARALLEL_GROUP_SIZE  0
>
>     &END KPOINTS
>
>
>     &PRINT
>
>      &BAND_STRUCTURE
>
>       ADDED_MOS 2
>
>       FILE_NAME band.bs
>
>       &KPOINT_SET
>
>           UNITS CART_BOHR ! work around a bug in CP2K, should be B_VECTOR
>
>           SPECIAL_POINT 0.0   0.0   0.0
>
>           SPECIAL_POINT 1./2. 0.0   0.0
>
>        NPOINTS 5
>
>       &END KPOINT_SET
>
>      &END BAND_STRUCTURE
>
>     &END PRINT
>
>
> The calculation was immediately terminated, and I obtained an empty output 
> and the error message below. Do you know what could be wrong?
>
>
> Many thanks,
>
> Cristiana
>
>
>  ***********************************************************************
>
>  *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***
>
>  *** subsection KPOINTS of section DFT                               ***
>
>  ***********************************************************************
>
>
>
>  ***********************************************************************
>
>  *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***
>
>  *** subsection BAND_STRUCTURE of section PRINT                      ***
>
>  ***********************************************************************
>
>
>  
>
>  Looking for words in the input similar to the unknown: 
>
>    'BAND_STRUCTURE'
>
>
>               CP2K failed to parse the input file.
>
>               A full description of the input for this CP2K version
>
>               can be generated using:
>
>               
>
>               cp2k.sopt --html-manual
>
>               
>
>               The manual for the latest version of CP2K is online 
> available:
>
>               
>
>               http://manual.cp2k.org/trunk
>
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