[CP2K:4615] help me I spent a lot of time to do these four things

[Marcella Iannuzzi]

Hi …

I would suggest that you proceed step by step first testing your set-up with simple energy and forces calculations.
For a simple bulk structure you should be able to converge the scf in a reasonable number of steps, and find that the forces on atoms are close to zero.
You should test the parameters in your input on efficiency and accuracy.
cp2k is a code for supercell calculations (no k-point). This means that it is thought for large simulation cells, including several replica of the unit cell.
Then please use a proper number of replica of the unit cell in the definition of the subsystem, and check the convergence with cell size, as you would do with a k-point calculation with the number of k-points in the mesh.
If you use scaled coordinates, add the SCALED keyword.
Since k-points are not implemented, the band structure cannot be calculated, but you can easily get the projected density of states.

Once you have well converged energy calculations, you can check the stress tensor to determine how far from equilibrium your system is.
The cell optimizer can be used in combination with the geometry optimizer if needed. 
As alternative, you can rescale box and coordinates and keep on performing total energy calculations to determine the energy-vs-volume curves

regards
Marcella

--------------------------------------------------------------
Marcella Iannuzzi              Phone : ++41 44 635 4479
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  marc... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------




On Sep 18, 2013, at 3:28 AM, mohamed khuili wrote:

> hi
> all user CP2K, I spent a lot of time to install and use this code, I want to do four things:
> - Optimize the cell
> - The geometry optmiser
> - Calculate the total energy of the system
> - Have the density of states and band structure
> you find below my input file, help me to achieve these four points, knowing that I utlise odrinateur my core I5
> 
> thank you very much
> 
> &FORCE_EVAL
>  STRESS_TENSOR ANALYTICAL
>  METHOD Quickstep
>  &DFT
>    BASIS_SET_FILE_NAME BASIS_MOLOPT
>    POTENTIAL_FILE_NAME GTH_POTENTIALS
>    &MGRID
>      CUTOFF 90
>    &END MGRID
>    &QS
>      METHOD GPW
>    &END QS
>    &SCF
>      EPS_SCF 5.E-4
>      MAX_SCF 50
>      SCF_GUESS ATOMIC
>      &OT
>        MINIMIZER CG
>      &END
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL PBE
>      &END XC_FUNCTIONAL
>    &END XC
>  &END DFT
>  &SUBSYS
>    &CELL
>         PERIODIC XYZ
>         ABC 3.250 3.250 5.207
>         ALPHA_BETA_GAMMA  90.0 90.0 120.0
>         MULTIPLE_UNIT_CELL 2 2 2
>    &END CELL
>     &TOPOLOGY
>        MULTIPLE_UNIT_CELL 2 2 2
>        CONNECTIVITY OFF
>     &END TOPOLOGY
>  &COORD
>    Zn     0.666670     0.333330     0.500000
>    Zn     0.333333     0.666667     0.000000
>    O      0.333333     0.666667     0.382500
>    O      0.666667     0.333333     0.882500
>    &END COORD
> 
>     &PRINT
>       &ATOMIC_COORDINATES
>       &END
>       &CELL
>       &END
>     &END
> 
>     &KIND Zn
>     BASIS_SET DZVP-MOLOPT-SR-GTH
>     POTENTIAL GTH-PBE-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.
>     MAX_DR 0.02
>     RMS_DR 0.01
>     MAX_FORCE 0.002
>     RMS_FORCE 0.001
>    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 LOW
>  EXTENDED_FFT_LENGTHS
> &END GLOBAL
> 
>                            
> 
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