[CP2K:2795] Applying electric field

[Hanning Chen]

Hi,

  You seemed to optimize your molecule in the presence of an external
electric field. Once the field is turned on, the system's Hamiltonian is
time (or step) dependent. I am not sure how the "optimized structure" is
defined.



On Wed, Aug 11, 2010 at 2:51 PM, aarondesk <aaro... at gmail.com> wrote:

> Hello,
>  I am trying to apply an external electrical field to a DFT
> (quickstep) calculation but am not having success. Please excuse my
> ignorance. I have tried with a simple test molecule - CO - that I want
> to apply an electrical field in the z direction.
>
>  Below is my input (based off the regtest input).
>
>  Unfortunately I get the same output whether the EFIELD section is
> present or not, which leads me to believe that no external field is
> being applied. Can you tell me what I'm doing wrong?
>
>   Also, I have two other issues. The job crashes whenever START_STEP
> is set to 0 ("On entry to DLASCL parameter number  4 had an illegal
> value"), but 0 is the default value. Second, I don't quite understand
> the units for the field intensity. Manual says W/cm2, but if I convert
> this correctly, 5E15 W/cm2 = 3.77E11 V/angs which is huge.  I just
> want an external field near 0.5 V/angs.
>
> Thank you,
> Aaron
>
>
> &FORCE_EVAL
>  METHOD Quickstep
>  &DFT
>    UKS
>    BASIS_SET_FILE_NAME ./GTH_BASIS_SETS_5-12-10
>    POTENTIAL_FILE_NAME ./GTH_POTENTIALS_5-12-10
>    WFN_RESTART_FILE_NAME x-RESTART.wfn
>    &MGRID
>      CUTOFF 300
>    &END MGRID
>    &QS
>      WF_INTERPOLATION ASPC
>      EXTRAPOLATION_ORDER 3
>    &END QS
>    &SCF
>     EPS_SCF 1.E-6
>     SCF_GUESS RESTART
>     MAX_SCF 400
>     &OT T
>       PRECONDITIONER FULL_SINGLE_INVERSE
>       MINIMIZER DIIS
>       LINESEARCH 3PNT
>     &END OT
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL PBE
>      &END XC_FUNCTIONAL
>    &END XC
>  &PRINT
>  &END PRINT
>  &EFIELD
>       INTENSITY 5E15
>       POLARISATION 0 0 1
>       #WAVELENGTH 210
>       ENVELOP CONSTANT
>       &CONSTANT_ENV
>         START_STEP 1
>         END_STEP 20
>       &END
>  &END
>  &END DFT
>  &SUBSYS
>    &CELL
>      ABC 8.965 8.965 8.965
>    &END CELL
>    &COORD
>     SCALED F
> C 0.0 0.0 0.0
> O 0.0 0.0 1.13
>    &END COORD
>    &KIND O
>      BASIS_SET TZVP-MOLOPT-GTH
>      POTENTIAL GTH-PBE-q6
>    &END KIND
>    &KIND C
>      BASIS_SET TZVP-MOLOPT-GTH
>      POTENTIAL GTH-PBE-q4
>    &END KIND
>    &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>  PROJECT CO
>  RUN_TYPE GEO_OPT
>  PRINT_LEVEL LOW
> &END GLOBAL
>  &MOTION
>  &GEO_OPT
>    MAX_ITER 200
>    MAX_FORCE 0.0009725
>    OPTIMIZER BFGS
>  &END GEO_OPT
>
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