[CP2K-user] BAND_Strucure of Graphene

Anton Kudelin archm... at gmail.com
Thu Jan 10 09:29:38 CET 2019


Please, read the highlighted paragraph right under the input example on the 
page you given the link to.

On Thursday, January 10, 2019 at 12:04:29 PM UTC+3, snkhan wrote:
>
> 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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