[gpaw-users] External Electric Field

[Michael Walter]

2012/7/3 Rizwan Ahmed <riah at fysik.dtu.dk>:
> Hi list,
>
> I am trying to induce electric field (0.3 V/Å) in my calculations. But this seems to give very wired response. Slab atoms are either bumping together or separated by field which looks much much higher than 0.3 (as you can see in out_P03.traj). Do any one know that it is implemented correctly in gpaw or not? I would really appreciate and thankful, if any one can help/suggest/comment on it.
>
> Kinetic:       +225.201831
> Potential:     -268.578385
> External:      +1335.024415
> XC:             -97.634925
> Entropy (-ST):   -1.792144
> Local:           +8.834418
> -------------------------
> Free Energy:   +1201.055211
> Zero Kelvin:   +1201.951282
>
> Fermi Level: -0.84675
>
> One thing to note here in *txt file is large external potential, which can vary significantly during iterations.
>
> The calculator in *py attached file looks like this
>
> slab.pbc = (True, True, True)

please note that ConstantElectricField is *not* implemented for
periodic boundary conditions.

Michael

> field = 0.3
> calc = GPAW(nbands=-20,
>                     h=0.18,
>                     kpts = (4,4,1),
>                     xc='RPBE',
>                     poissonsolver=PoissonSolver(relax='GS'),
>                     #poissonsolver=DipoleCorrection(PoissonSolver(),2),
>                     external  = ConstantElectricField(field * Bohr/Hartree),
>                     txt= newoutfile+'.txt',
>                     maxiter = 350,
>                     width = 0.1)
> Best regards,
> Rizwan
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PD Dr Michael Walter
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