[Wien] [Wien2k Users] Spin polarized and spin orbit calculations for f-systems

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I did three types of calculations for gamma uranium. 

SCF without spin orbit and without spin polarized 

SCF with spin orbit and without spin polarized

SCF with spin orbit and with spin polarized 

The ENE for these SCF cycles was -56165.956 Ry, -56166.379 Ry and -56166.372
Ry respectively. 

Separation energy between core and valence was chosen as -6.0 Ry 

Emax in case.in1 was changed to 2.50 (Is it right??)

RKmax of 8.00 

 

I seek the following answers? 

What would be the effect of Emax on ENE? I guess 2.50 is a good choice. 

The ENE values for all three cycles are more or less similar. 

Then why do we emphasize for spin orbit coupling in f-systems? 

 

Suddhasattwa 

 

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