[gpaw-users] convergence issue with spin-polarised system

[Chengjun Jin]

Dear All,

I am trying to run a spin-polarised system, a slab with NO molecule on top. I have difficulty to converge the electroinic SCF loop. 
Attached are the traj and the output files.

Any suggestion is apprecitated.



The input files is below.

  8 import numpy as np
  9 from ase.visualize import view
 10 from ase.io import read, write
 11 from ase.optimize import QuasiNewton
 12 from gpaw import GPAW, Mixer, MixerSum, FermiDirac
 13 from ase.constraints import FixAtoms
 14 
 15 
 16 system=read('scat.traj')
 17 #initial_magnetic_moments on N and O is(0.6, 0.4)
 18 system.set_pbc(111)
 19 #view(system)
 20 
 21 calc = GPAW(
 22            mode='lcao',
 23            basis={'Au':'dzp',  'O':'dzp','N':'dzp' }, #XXX
 24            h=0.2,
 25            xc='PBE',
 26            kpts=(6,6,1),
 27            occupations=FermiDirac(width=0.1),
 28            txt='scat.out',
 29            mixer=MixerSum(),
 30            maxiter=1000,
 31            usesymm=True
 32            )
 33 
 34 system.set_calculator(calc)
 35 
 36 relax = QuasiNewton(system, trajectory= 'qn_scat.traj', logfile='qn_scat.log')
 37 relax.run(fmax=0.01)



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