[gpaw-users] trajectory file
Daniel Torres
drangel at anl.gov
Tue Mar 2 19:43:33 CET 2010
Hi guys!
Im using the following Py file. I notice that the trajectory file
generated is empty. Is this normal?
Best regards
Dani
#!/usr/bin/env python
from ase import *
from gpaw import*
a=2*5.8776599999999997
b=2*5.6615700000000002
L=26.0000000000000000
bulk = Atoms([ Atom('Ni',(-1.0527,2.0821,17.0359),magmom=1.0),
Atom('Ni',(1.3186,2.3110,16.9651),magmom=1.0),
Atom('Ni',(-0.0903,4.1794,16.8498),magmom=1.0),
Atom('Ni',(-0.0028,2.8824,18.8402),magmom=1.0),
Atom('C',(-0.0376,2.8430,20.4907),magmom=0.0),
Atom('O',(-0.0376,2.8430,22.0000),magmom=0.0)],
cell=(a,b,L),
pbc=(True, True, False),
constraint=FixAtoms(range( 0)) )
bulk.center(axis=2)
calc = GPAW(nbands= 50 ,
xc='RPBE',
spinpol=True,
# eigensolver='dav',
# mixer=MixerSum(0.1, 5, 'new', 100.0),
mixer=MixerSum(0.1, 5, weight=100.0),
maxiter=120,
kpts=(1,1,1),
h=0.20,
width=0.1,
# usesymm=True,
txt='slab.txt')
bulk.set_calculator(calc)
traj = PickleTrajectory('cell.traj', 'w', bulk)
relax = QuasiNewton(bulk)
relax.run(fmax=0.01)
energy = bulk.get_potential_energy()
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