[gpaw-users] Dipole Correction in GPAW

[Hongliang Xin]

Hi,

I have a hard time to compile the development version of gpaw obtained from
svn. I used the same method as I compiled the 0.6 release. But it seems it
gives the error related to numpy. I am just wondering if it requires
different version of numpy. Currently I use 1.3.0 version of numpy.



Thanks,

Hongliang

On Fri, Apr 16, 2010 at 5:54 AM, Ask Hjorth Larsen <askhl at fysik.dtu.dk>wrote:

> Dear Hongliang
>
>
> On Wed, 14 Apr 2010, Hongliang Xin wrote:
>
>  Dear All,
>>
>> I got a simple question about GPAW. I do not know how GPAW makes dipole
>> correction in z-direction.
>> I found that even for a simple system like atomic oxygen adsorption on
>> silver surface, very large vacuum space (25A) is required to converge the
>> total energy. For system with core-hole on oxygen, it may require even
>> larger space.
>>
>> Thanks,
>>
>> Hongliang
>>
>
> You can use dipole correction like this:
>
> -------------------------
> from ase.data.molecules import molecule
> from gpaw import GPAW
> from gpaw.poisson import PoissonSolver
> from gpaw.dipole_correction import DipoleCorrectionPoissonSolver
>
> system = molecule('H2O')
> a = 8.0
> system.set_pbc([1, 1, 0])
> system.set_cell([a/2, a/2, a])
> system.center()
>
>
> p = PoissonSolver()
> calc = GPAW(poissonsolver=DipoleCorrectionPoissonSolver(p, 2), # 2 means
> z-axis
>            h=0.25,
>            mode='lcao')
>
> system.set_calculator(calc)
> system.get_potential_energy()
> -----------------------
>
> I have attached a larger script which also plots some potentials and
> compares to the uncorrected function.
>
> This requires the development version of GPAW and should be considered
> experimental.
>
> Please let us know how the correction works, if anything behaves strangely
> and so on.  Atomic forces may be a bit off for dipole-corrected
> calculations.
>
> Best regards
> Ask




-- 
Hongliang Xin
Ph.D. Candidate
Dept. of Chemical Engineering
University of Michigan
3166 HH Dow
2300 Hayward
Ann Arbor, MI 48109
Phone: (734) 647-8051
E-mail: hxin at umich.edu
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