[gpaw-users] GPAW versions

[Jens Jørgen Mortensen]

On Thu, 2010-11-11 at 09:02 +0100, Jens Jørgen Mortensen wrote:
> 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?

Thanks, I got your text files and it does look very strange.  I'll see
if I can figure out what the problem is.

The text files didn't make it to the mailing list because they were too
big, but I have them on casimir in /tmp, so those of you in Lyngby can
find them there.

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)
> > 
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