[CP2K-user] BAND_Strucure of Graphene

snkhan snk... at gmail.com
Thu Jan 10 09:04:29 CET 2019


Hello All
i am using cp2k at 6.1 and going through all the tutorials. The band gap 
tutorial did not worked out for me

https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation

The error was "unknown subsection BAND_STRUCTURE of section KPOINTS"

Modifying the input  as 

    &PRINT
        &BAND_STRUCTURE
            ADDED_MOS 2
            FILE_NAME graphene.bs
            &KPOINT_SET
                  UNITS B_VECTOR ! 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
  &END DFT


The error now  is 


SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    
Change
  
------------------------------------------------------------------------------

Program received signal SIGFPE: Floating-point exception - erroneous 
arithmetic operation.




I have attached the input file. what i am missing......
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