[Wien] About LDA+U calculation

[swarup saha]

Dear wien2k user,
                          I want to reproduce DOS  of FeCr2S4 which is
published     Phys. Rev. B 59, 10018 - 10024 (1999)
[Issue 15 – April 1999]
http://prola.aps.org/abstract/PRB/v59/i15/p10018_1
              The LSDA calculation yeilds the ferrimagnetic half metallic
states for FeCr2S4 which I get both for LMTO and LAPW calculation.
Using LSDA+U I get insulator for LMTO method  but LAPW method it remain half
metal  .I also used gga+u . I tried with different U and J parameter  for
LAPW  method.

    The necessary files which i used for LAPW calculation are

 FeCr2S4.struct
F   LATTICE,NONEQUIV.ATOMS:  3227_Fd-3m
MODE OF CALC=RELA unit=ang
 18.876732 18.876732 18.876732 90.000000 90.000000 90.000000
ATOM   1: X=0.37500000 Y=0.37500000 Z=0.37500000
          MULT= 2          ISPLIT= 2
       1: X=0.62500000 Y=0.62500000 Z=0.62500000
Fe         NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 4
      -2: X=0.00000000 Y=0.25000000 Z=0.25000000
      -2: X=0.25000000 Y=0.25000000 Z=0.00000000
      -2: X=0.25000000 Y=0.00000000 Z=0.25000000
Cr         NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 24.0
LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
ATOM  -3: X=0.75900000 Y=0.75900000 Z=0.75900000
          MULT= 8          ISPLIT= 4
      -3: X=0.24100000 Y=0.24100000 Z=0.24100000
      -3: X=0.24100000 Y=0.00900000 Z=0.00900000
      -3: X=0.75900000 Y=0.49100000 Z=0.49100000
      -3: X=0.49100000 Y=0.49100000 Z=0.75900000
      -3: X=0.00900000 Y=0.00900000 Z=0.24100000
      -3: X=0.00900000 Y=0.24100000 Z=0.00900000
      -3: X=0.49100000 Y=0.75900000 Z=0.49100000
S          NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 16.0
LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
  48      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000

FeCr2S4.inorb
  1  2  0                     nmod, natorb, ipr
PRATT  0.3                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.2205  0.0588      U J (Ry)   Note: we recommend to use U_eff = U-J and
J=0
   0.1470  0.0588      U J

 FeCr2S4.indm
-9.                      Emin cutoff energy
 2                       number of atoms for which density matrix is
calculated
 1  1  2      index of 1st atom, number of L's, L1
 2  1  2      dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)index

LAPW magnetic moment which I get which is quite ok but To make it as a
insulator I am not able to find out .
       MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.25471
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -3.29972
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    2.72983
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.07183
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    3.99994

I used U and J parameter for this calculation

 Cr   U     3  5   7   10      J  1  1   1   1
Fe    U     2   4  6     9      J  1   1   1   1
   Also I used  U_effective
 Is it possible to get insulator using LAPW calculation. Is there any silly
mistake .
   Any kind of help is highly appreciated. If any farther information is
requierd you can mail me .

                               Swarup.
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