[gpaw-users] GPAW versions

[Monica Garcia Mota]

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)