[Wien] LDA+U

[Jailton Almeida]

 Dear All,

I'm using fcc Ni  example to learn how to do LDA+U and I have Wien2k_03
version.
First I do a spin polarized calculation using LDA :
runsp_lapw   -cc  0.0001

and then
runsp_lapw -orb -cc  0.0001

The calculation stops after the first cycle  without any error messages,
however when
I start again I get the message

STOP:  LAPW0 END
STOP:  ORB   END
STOP:  ORB   END
if: Badly formed number


Does anyone know what is wrong?


Here are my input files for lapwdm and orb programs:

 fccni.indm

-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is
calculated
 1  1  2      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index


fccni.inorb

  1  1  0                     nmod, natorb, ipr
BROYD 0.40                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  0                              nsic 0..AFM, 1..SIC, 2..HFM
   0.590 0.07                    U J (Ry)





Thank you very much!


Jailton





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*   Jailton Almeida                   *                                      *
*   Condensed Matter Theory Group     *           Phone: +46(0)18-471 35 32  *
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