[Wien] LDA+U

[Lyudmila Dobysheva]

20.02.2013 18:34, mourad boujnah wrote:
> 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

Dear Mourad BOUJNAH,

I first see that you took U=4Ry (not 4 eV).
Second, you did +U at d-electrons of first atom and at f-electrons of 
8th atom with both 4Ry.

Is this really what you want?

Best wishes
   Lyudmila Dobysheva
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