optimize the geometry and calculate the Energy band structure of ZnO

[Matt W]

Hi,

there is no k-point sampling available in CP2K, at the moment. You need to 
use a large enough supercell that will give you a reasonable representation 
of the system at the gamma point only  - crudely if you are using a k x k x 
k k-point grid in another code you need to make your system k x k x k 
bigger in realspace here. 

Most things don't come for free...

Matt 

On Tuesday, 5 March 2013 12:26:15 UTC, mohamed khuili wrote:
>
> Dear all,
>
> I am a beginner in using CP2K I want optimize the geometry of a mesh ZnO 
> and calculate the Energy band structure of ZnO using ab initio, DFT. and 
> speed up the computation time. I have posted my INPUT  and output file. Can 
> you please give any IDEA why I got the same result.
>
> Thank you in advance.
>
> &FORCE_EVAL
>  STRESS_TENSOR ANALYTICAL
>  METHOD Quickstep
>  &DFT
>    BASIS_SET_FILE_NAME BASIS_MOLOPT
>    POTENTIAL_FILE_NAME GTH_POTENTIALS
>    &MGRID
>      CUTOFF 500
>    &END MGRID
>    &QS
>      METHOD GPW
>    &END QS
>    &SCF
>      EPS_SCF 5.E-3
>      MAX_SCF 20
>      &OT
>        MINIMIZER CG
>      &END
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL PBE
>      &END XC_FUNCTIONAL
>    &END XC
>  &END DFT
>  &SUBSYS
>    &CELL
>         ABC 3.250 3.250 5.207
>         ALPHA_BETA_GAMMA  90.0 90.0 120.0
>         PERIODIC XYZ
>    &END CELL
>   &TOPOLOGY
>    &END TOPOLOGY
>  &COORD
> Zn    0.0000    1.8766    0.0000
> Zn    1.6252    0.9383    2.6056 
> O     0.0000    1.8766    1.9907
> O     1.6252    0.9383    4.5963
>    &END COORD
>     &KIND Zn
>     BASIS_SET DZVP-MOLOPT-SR-GTH-q12
>     POTENTIAL GTH-BLYP-q12
>    &END KIND
>    &KIND O
>     BASIS_SET DZVP-MOLOPT-SR-GTH
>     POTENTIAL GTH-PBE-q6
>    &END KIND
>  &END SUBSYS
> &END FORCE_EVAL
>  &MOTION
>  &CELL_OPT
>    KEEP_ANGLES .TRUE.
>    OPTIMIZER CG
>    &CG
>     &LINE_SEARCH
>      TYPE 2PNT
>     &END LINE_SEARCH
>    &END CG
>  &END CELL_OPT
>  &GEO_OPT
>    OPTIMIZER BFGS
>  &END GEO_OPT
>  &END MOTION
> &GLOBAL
>  PROJECT ZnO
>  RUN_TYPE CELL_OPT
>  PRINT_LEVEL MEDIUM
> &END GLOBAL

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