[gpaw-users] GPAW versions

[Jens Jørgen Mortensen]

On Wed, 2010-11-10 at 19:34 -0800, Monica Garcia Mota 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?

Could you send us the text output from those two calculations - if you
still have them?

Jens Jørgen

> 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)
> 
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users