[gpaw-users] Ionic convergence

Daniel Torres d.torres.rangel at gmail.com
Tue Apr 13 21:55:39 CEST 2010 

Guys!
the python file attached fails before starting the ionic convergence. Maybe 
you could gimme a hand with that.
Thanks in advance and best regards
Dani

-------------- next part --------------
#!/usr/bin/env python
from ase import *
from gpaw import*
from ASE.Utilities.ChadiCohen import CC18_sq3xsq3




a=4.37791919068306512472

bulk = Atoms([
#Atom('Ni',(0.000000000000000000,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498886,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997662,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496465,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995324,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.000000000000000000,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000014,0.165932711034498886,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496521,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494016,0.165932711034498886,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000028,0.331865422068997662,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496521,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.331865422068997662,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000028,0.497798133103496521,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496410,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.497798133103496521,0.000000000000000000),magmom=1.0),
#Atom('Ni',(-0.000000000000000056,0.663730844137995324,0.00000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498859,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496465,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494016,0.663730844137995324,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.000000000000000000,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.165932711034498886,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.331865422068997606,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.497798133103496521,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.663730844137995213,0.829663555172494238,0.000000000000000000),magmom=1.0),
#Atom('Ni',(0.829663555172494127,0.829663555172494238,0.000000000000000000),magmom=1.0),
Atom('Au',(0.0666666666666671, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.1333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.3333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.5333333333333329, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.7333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.0666666666666671, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.2666666666666672, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.4666666666666671, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.6666666666666672, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.8666666666666671, 0.9333333333333328, 0.1250000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.0666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.2666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.4666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.6666666666666672, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.1333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.3333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.5333333333333329, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.7333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0),
Atom('Au',(0.9333333333333328, 0.8666666666666671, 0.2500000000000000 ),magmom=0.0)
#Atom('Au',(0.0000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.0000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.2000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.4000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.6000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.0000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.2000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.4000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.6000000000000000, 0.8000000000000000, 0.3750000000000000 )),
#Atom('Au',(0.8000000000000000, 0.8000000000000000, 0.3750000000000000 ))
] ,
            pbc=(True, True, True),
            constraint=FixAtoms(range(-25))   )
bulk.set_cell([(  3.5355339059327373*a, 0.0000000000000000*a, 0.0000000000000000*a ),
               (  -1.7677669529663684*a, 3.0618621784632793*a, 0.0000000000000000*a  ),
               (   0.0000000000000000*a, 0.0000000000000000*a, 4.6188002815070925*a)],
                   scale_atoms=True),





bulk.center(axis=2)
calc = GPAW(nbands= -15 ,
               xc='RPBE',
               spinpol=True,
               fixmom=True,
#              eigensolver='dav',
               mixer=MixerSum(0.1, 5,  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.attach(traj)
relax.run(fmax=0.01)
energy = bulk.get_potential_energy()

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