[gpaw-users] External Electric Field

[Marcin Dulak]

Hi,

On 07/03/12 12:05, Michael Walter wrote:
> 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.
can you raise NotImplementedError in the suitable place of the code?

Marcin
>
> 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
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
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>
>


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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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