[gpaw-users] Hubbard U parameter

[Punit Kumar]

Dear users,

I need assistance related to Hubbard U correction implementation in GPAW. I
want to include Hubbard U for the f-orbital of La and the d-orbital of Fe
for the LaFeO3 material. But, when I ran the calculation, an index error
occurred. A snapshot of the error is mentioned below:

 GPAW CLEANUP (node 13): <class 'IndexError'> occurred.  Calling MPI_Abort!
rank=11 L09:   File "ucf.py", line 36, in <module>
rank=10 L39: IndexError: index 0 is out of bounds for axis 0 with size 0
rank=11 L10:     opt.run(fmax=0.1)
rank=11 L11:   File
"/scratch/apps/ase/3.19.0/gcc/8.3.0/lib/python3.8/site-packages/ase-3.21.0b1-py3.8.egg/ase/optimize/optimize.py",
line 275, in run
GPAW CLEANUP (node 12): <class 'IndexError'> occurred.  Calling MPI_Abort!
rank=11 L12:     return Dynamics.run(self)
rank=11 L13:   File
"/scratch/apps/ase/3.19.0/gcc/8.3.0/lib/python3.8/site-packages/ase-3.21.0b1-py3.8.egg/ase/optimize/optimize.py",
line 162, in run
rank=11 L14:     for converged in Dynamics.irun(self):
rank=11 L15:   File
"/scratch/apps/ase/3.19.0/gcc/8.3.0/lib/python3.8/site-packages/ase-3.21.0b1-py3.8.egg/ase/optimize/optimize.py",
line 128, in irun
rank=11 L16:     self.atoms.get_forces()
rank=11 L17:   File
"/scratch/apps/ase/3.19.0/gcc/8.3.0/lib/python3.8/site-packages/ase-3.21.0b1-py3.8.egg/ase/constraints.py",
line 2420, in get_forces
rank=11 L18:     stress = self.atoms.get_stress(**kwargs)

I want to mention that when I remove the Hubbard correction for the La
f-orbital, the calculation runs without error. However, when I include the
La f-orbital, it gives me an index error. I have attached my input file
below, and my calculation setup is mentioned as follows:

from ase.io import *
from ase.spacegroup import *
from ase.optimize import *
from ase.constraints import *
from gpaw import GPAW, PW, FermiDirac, MixerSum, Mixer
from ase.visualize import view

# structure of lfo
lfo = read('initial.traj')

calc = GPAW(mode=PW(450),
                      xc='PBE',
                      spinpol=True,
                      nbands='nao',
                      kpts={'size':(4,4,3),'gamma':True},
                      eigensolver='dav',
                      setups={'Fe': ':d,5.16', 'La': ':f,3.40'},
                      mixer=MixerSum(0.05, 5, 100),
                      maxiter=1000,
                      occupations=FermiDirac(0.1,fixmagmom=False),
                      symmetry={'point_group':False},
                      convergence={'energy': 1.0e-4, 'density': 1.0e-5},
                      txt='lfo.out')

lfo.set_calculator(calc)
calc.attach(calc.write, 10, 'lfo.gpw', mode='all')

ucf = UnitCellFilter(lfo, [True,True,True,True,True,True])
opt = BFGS(ucf, logfile='opt.log')
traj = Trajectory('lfo.traj', 'w', lfo)
opt.attach(traj)
opt.run(fmax=0.1)

Can anyone help me resolve this issue?

Best regards
Punit
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