Error obtained when adding a BAND_STRUCTURE section in the input

Cristiana Passiu uido... at libero.it
Sun Jun 25 17:53:03 UTC 2017


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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