LORBIT=11 DOSCAR from GGA+U

Message

tilak · #1 Post by **tilak** » 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

#2 Post by **admin** » Tue May 14, 2013 2:51 pm

Cf. the ordering of f-orbitals in:
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.10297

tilak · #3 Post by **tilak** » Tue May 14, 2013 10:21 pm

thank you very much! sorry for the disturbance.