LORBIT=11 DOSCAR from GGA+U
Posted: Tue May 14, 2013 9:50 am
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
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