[gpaw-users] GPAW versions

[Duy Le]

I am not sure, but would you please check the number of grid points? I think
the code somehow generate two different grid with the same h=0.2A.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"


On Wed, Nov 10, 2010 at 10:34 PM, Monica Garcia Mota
<monicag2 at stanford.edu>wrote:

> Hi,
>
> I have calculated oxygen adsorption energy on TiO2 using two different GPAW
> versions: 0.7.6383 and 0.7.2.6974.
> The absolute energy values for TiO2 surface and O-TiO2 are shifted up 0.37
> eV with the new GPAW version.
>
> I’m using Dipole correction in my calculations. Does it work in both GPAW
> versions in the same way?
>
> Thanks,
>
> Monica Garcia
>
> Here is my script:
>
> import os,sys
> import numpy as np
> from math import *
> from gpaw import GPAW
> from ase import Atoms
> from ase import Atom
> from ase.constraints import FixAtoms
> from ase.optimize import QuasiNewton
> from ase.visualize import *
> from ase.io import *
> from ase.data import reference_states as _refstate
> from ase.lattice.tetragonal import SimpleTetragonalFactory
> from gpaw.mixer import Mixer
> from gpaw.poisson import PoissonSolver
> from gpaw.dipole_correction import DipoleCorrectionPoissonSolver
>
>
> slab=read('OonCUS-TiO2-2.gpw')
>
> name = 'OonCUS-TiO2-pru'
>
> calc_name=name + '.txt'
> traj_name=name + '.traj'
> log_name=name + '.log'
> gpwdat = name + '.gpw'
>
>
> mask=[atom.tag<1 for atom in slab]
> slab.set_constraint(FixAtoms(mask=mask))
>
>
> p = PoissonSolver()
> mixer=Mixer(0.1, 5, weight=50.0)
> calc = GPAW(h=0.2,
>            kpts=(4, 4, 1),     # k-points
>            xc = 'RPBE',
>            #eigensolver='cg',
>            txt=calc_name,
>            convergence = { 'energy' : 0.001,  #default is 0.0005?
>                            'density' : 1.0e-3, # default is 1.0e-4
>                            'eigenstates' : 1.0e-9}, #default
>            nbands=-20,
>            width=0.10,
>            verbose=True,
>            mixer=mixer,
>            poissonsolver=DipoleCorrectionPoissonSolver(p,2))
>
> calc.attach(calc.write, 1,gpwdat)
>
> slab.set_calculator(calc)
> traj = PickleTrajectory(traj_name,'w',slab)
> qn = QuasiNewton(slab,logfile = log_name)
> qn.attach(traj)
> qn.run(fmax=0.05)
> calc.write(gpwdat)
>
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