[Wien] LDA+U

[mourad boujnah]

Dear WIEN2k users and Prof Blaha,

I tested the LDA + U  for having the correction  value of gap.I have
initialized the calculation, in the file. inorb i have make U=4Ev and J=0.0
the dos show no  change between LSDA and LSDA + U

  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  8 1 3                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
  4.00 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
  4.00 0.00        U J

Some one help how to find the correction u if we have some methods to
calculate?

Thank you in advance.

Cordially



-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email: *boujnah.mourad at gmail.com*
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