[Wien] Calculation Pr(4f orbital) with LDA+U

[kongshi]

When do the LDA+U calculation, should spin-polarized be selected?

Or after lower the symmetry and run LDA+U without spin-polarized?

 

 

 

 

 

Dear user:

I calculate the Pr compound, and use LDA+U, spin-orbital method on 4f
orbital electron.

But the result shows no split in DOS and Band structure of Pr (4f orbital
electron).

My .orb file like

1  1   0

PRATT, 1.0

1  1   3

2

0.40   0

  .inso file like

WFFIL  

 4    0    0

-10.000     1.5

 0    0     1

 0

 0     -4.97     0.010  

 0    0

 

Can you help me.

 

Best regard

 

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