[ase-users] GPAW -increase memory usage

[Dawid, A.]

Dear All ase-users

I have installed today GPAW ver  0.5.3667
I have run the script like that to compare data from DACAPO

#!/usr/bin/env python
from ase import *
from ase.lattice.surface import *
from gpaw import *

a=3.92
slab = fcc111('Pt', (2, 2, 3), a, vacuum=14.0, orthogonal=True)
slab.pbc = 1

h = 2.92
b = a / 2**0.5 * 3**0.5 / 2
z = a / 3**0.5

o = Atoms('O', [(0, 0, 0)], magmoms=[0.2])
add_adsorbate(slab, o, h, (0.0, 0.0))



#-------------------------------------------
mixersum = MixerSum(0.1, 5, metric='new', weight=100.0)
calc = GPAW(h=0.2, kpts=(3, 4, 1), xc='PBE',
            txt='Pt111-O.txt',
            mixer=mixersum,
            nbands=120,
            maxiter=250,
            width=0.1)

slab.set_calculator(calc)
energy=slab.get_potential_energy()
print "Energy slab: ",energy

When the script is running the amount of memory needed to calculate is progressively increased until the system automaticaly
kill the process. I don't know what is wrong; installation, script, python2.5.

Best regards
Aleksander Dawid

e-mail A.Dawid at tue.nl