[gpaw-users] hund's rule for Ti and V atom

[jun yan]

Hi, 

  I calculated with gpaw a single Ti and V atom with hund=True in the calculation. 
for Ti I got final magmom to be 4 while Ti shall have 3d^2 4s^2 electronic shell configuration; 
and for V I got magmom to be 5 while V has 3d^3 4s^2 
The initial guess for the magnetic moments are correct due to hund's rule, but during the calculations, the magmons changed and finally became 4 and 5 for Ti and V, respectively. 

Does anyone have experience with that ? Does it mean DFT(PBE) can't give the correct magnetic moment for these two atoms ? or did I do something wrong ? Thanks in advance for reply, 

all the best, 
Jun