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

[Kurt Lejaeghere]

Dear Jun

I have little experience with atomic calculations in gpaw, but I have  
noticed the same in VASP. It is indeed an effect of PBE, which is not  
able to predict the correct ground state electron configuration. In  
VASP I find:

Ti 3d^2 4s^2: -2.421208 eV
Ti 3d^3 4s^1: -2.620505 eV

V  3d^3 4s^2: -3.163138 eV
V  3d^4 4s^1: -3.585726 eV

Best regards

Kurt

Citeren jun yan <junyan at stanford.edu>:

> 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
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