[gpaw-users] External Electric Field

[Rizwan Ahmed]

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)
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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