[Wien] possible bug in orb

[Kateryna Foyevtsova]

Dear wien2k developers,

I think there is a bug in orb which shows up when a Hubbard U is being
applied to L=1 (p) electrons.

In Vcalc.f, no value is assigned for F(2) for the L=1 case. This will give
that, for example, in a case of case.inorb like the one below:

  1  3  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  2 1 2                          iatom nlorb, lorb
  3 1 1
  4 1 1
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.882 0.074
   0.000 0.000
   0.000 0.000

the atoms 3 and 4 will contribute non-zero EORB as well as will have some
non-zero orbital potential matrices, because for these atoms the code is
going to use F(2) taken over from atom 2.

Thank you,
Kateryna



-- 
Kateryna Foyevtsova
Research Associate
Stewart Blusson Quantum Matter Institute
The University of British Columbia | Vancouver
261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada
foyevtsova at phas.ubc.ca
www.sbqmi.ubc.ca