[Wien] LDA + U calculations

[M G]

Hello,
I am running wien2k08.2 (release21/4/2008) on intel xeons with operating
system linuxif9, fortran compiler  ver. 10 and math mkl libraries ver. 10.
I am facing some problems while doing calculations for GGA+U with/without
Spin Orbit coupling for pure ZnO and then Cu doped ZnO.
with rkmax 6 and tetra method.
The procedure I am following for wurtzite ZnO unit cell (2 atoms with mult
2) is:
1. run a normal GGA scf.
2. Then apply U = 0.5 Ry for Zn 3d and no RLO but mag field along Z
direction in SO.
   I am attaching the inorb inso and indmc along with.
3. Then run scf with "runsp -fc 1 -orb -so".
4. Then calculate DOS or BS (lapw1 -orb up/dn ; lapwso -orb up; lapw2 -so
up/dn; and then tetra / spaghetti -so up/dn)

The problem is Zn 3d (observed around -5 to -6 eV) instead of shifting
downwards in E shift upwards and thus pushing O-p up, making ZnO metallic.
Now if I apply a U = -0.5 Ry (-ve ?) Zn 3d shift downwards but Ef is
shifting down as well making conduction bands cross the Ef.
Also the shift observed (hardly 1eV)is not as much as expected in published
papers. Also no band gap opening is seen even though I am using SIC method.

I had faced same problem for GGA+U with a very small SO as well.

I  have searched wien-mailing list and userguide  as well but could not
figure out the possible reason for this strange behavior. Can you tell
probably where I am going wrong.

   With Best Regards,
   Madhura

***************************************************************************
Ms. Madhura Gokhale.
Research Student
Department of Physics,
University of Pune                          Tel.(O)+91-20-25692678 ext 429
Pune-411007                                  Fax.(O)+91-20-25691684
MAHARASHTRA, INDIA.             Email : madhura1802 at yahoo.com
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