[gpaw-users] Ti atom GS convergence problem and wrong Magnetic moment

[Jakob Blomquist]

I'm having a surprisingly hard time with a simple Ti-atom.
The magnetic moment doesn't follow Hund's rule (should be a 3F2 state) 
but end up with +4 if it converges at all.
It doesn't matter much if I run with PBC = True or not or if the box is 
symmetric or not.

Is this something known?

scrip run e.g:

*****************
from ase import Atoms, Atom
from gpaw import GPAW, FermiDirac, MixerSum
from ase.parallel import parprint

Ti = Atoms('Ti')

Ti.center(vacuum=6.)
#Ti.cell[1,1] += 1.0
#Ti.cell[2,2] += (-1.0)

#mixer = MixerSum(beta=0.1, nmaxold=3, weight=1.0)
name = 'Ti'
calc = GPAW(txt=name+'.txt',
             basis='dz(dzp)',
             nbands=-4,
             h = 0.16,
             xc='PBE',
             hund=True,
             )

Ti.set_calculator(calc)
e = Ti.get_potential_energy()

*****************

ASE rev. 3.5.0.2113
GPAW rev. 0.8.0.8008

-- 
Dr Jakob Blomquist
Associate Professor
Dep. of Material Science
IMP, School of Technology
Malmo University
SWEDEN
+46(0)40 6657751
jakob.blomqvist at mah.se