[gpaw-users] Dipole Correction in GPAW

[Hongliang Xin]

Hi,

I believed I used ASE version = '3.3.1'. I attached the log of compilation.
Let me know if you have any insights. I still could not figure out if there
is problem with numpy or I need to specify some library for that.

thanks,

Hongliang

On Sat, Apr 17, 2010 at 8:11 AM, Troels Kofoed Jacobsen <
tkjacobsen at gmail.com> wrote:

> It should work with numpy 1.3 just fine. However, you might need a
> newer ASE. Can you please post the error message?
>
> /Troels
>
> On Fri, Apr 16, 2010 at 6:49 PM, Hongliang Xin <hxin at umich.edu> wrote:
> > 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
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
>
>
>
> --
> Med Venlig Hilsen
>
> Troels Kofoed Jacobsen
>



-- 
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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