[gpaw-users] Hubbard U parameter

[Jens Jørgen Mortensen]

Can you show a bit more of the error message?  Perhaps everything from 
rank=11.

Jens Jørgen

Den 28.09.2024 kl. 15.44 skrev Punit Kumar via gpaw-users:
> 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 <http://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
> 
> 
> 
> 
> 
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users