[Wien] LSDA+Ud+Us

[Xu Zuo]

Dear Colleagues,

Recently, we found on the literature that it is possible to correct the
bandgap of ZnO by applying on-site Coulomb repulsion to both Zn d and s
obitals. [1] The LSDA+Ud+Us was originally implimented by FP-LMTO method. We
tried to repeat this work using LAPW. Our case.indmc and case.inorb are as
followings:

--------case.indmc--------
-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is
calculated
 1  2  2  0            Zn_d and _s
 0  0                   r-index, (l,s)index
------------------------------

--------case.inorb--------
  1  1  1                     nmod, natorb, ipr
PRATT  1.0                BROYD/PRATT, mixing
  1  2  2  0                 Zn_d & s
  1                            nsic 0..AFM, 1..SIC, 2..HFM
   0.25 0.00               U J (Ry)   Note: we recommend to use U_eff = U-J
and J=0
   3.20 0.00
-----------------------------

We used "runsp_lapw -orb -p -it -ec 0.00001" to run the case.  The 1st cycle
was OK. In the 2nd cycle, the line "orb -up -p" in the script "runsp"
returned with error and was recorded to the case.dayfile. We then tried "x
orb -up -p" or "orb uporb.def" from the commandline, which was OK. However,
the case.vorbup was empty even after we ran  "x orb -up -p" or "orb
uporb.def" from the commandline. To test the program, we also tried only
adding Ud. In this case, the program worked fine. We doubt there is
something wrong in the input files. Can anybody help us to figure out the
correct input files for our case.

[1] T. R. Paudel et al. Phys. Rev. B 77, 205202 (2008)
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