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LORBIT=11 DOSCAR from GGA+U

Posted: Tue May 14, 2013 9:50 am
by tilak
Hello Users,
I need to be confirm that if I use LORBIT=10 during a GGA+U calculation, in the second part of DOSCAR file for each ions, I have << s_up, s_dn ......... up to.......... f_up, f_dn >> (if there is any f-orbital).

Well, now if I use LORBIT=11 in the next during this GGA+U calculation, does it mean that In the second part of the DOSCAR, I should have << s_up, s_dn, p_y_up, p_y-dn .....up to
d_x2-y2_up d_x2-y2_dn >> ? What will the ordering if you have f-orbital in this case ?

Thank you for the consideration.

Regards
Tilak

LORBIT=11 DOSCAR from GGA+U

Posted: Tue May 14, 2013 2:51 pm
by admin

LORBIT=11 DOSCAR from GGA+U

Posted: Tue May 14, 2013 10:21 pm
by tilak
thank you very much! sorry for the disturbance.