[Wien] DIPAN input file

[Marcus Ekholm]

Dear Wien2k experts,

I am trying to calculate the lattice hyperfine field using DIPAN for NiO.
I have done LSDA+U+SO calculations for layered 1k AFM-order in [1 1 1]
direction (with respect to a" cubic NaCl lattice")

My struct file is as follows:

########
NiO_AFII                                 s-o calc. M||  0.00  0.00  1.00
R                            3 (166
             RELA
  5.572116  5.572116 27.297681 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ni1        NPT=  781  R0=.000050000 RMT=   1.78000   Z:  28.00000
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ni2        NPT=  781  R0=.000050000 RMT=   1.78000   Z:  28.00000
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -3: X=0.75000000 Y=0.75000000 Z=0.75000000
O          NPT=  781  R0=.000100000 RMT=   1.53000   Z:   8.00000
########

So is the following the right input for DIPAN?

160. 0             r_max (needs to be converged)
1.70387           magnetic moment of Ni1
-1.70387          magnetic moment of Ni2
 0.000             magnetic moment of O
244.66702       volume of cell
2                      2 mag directions (AFM)
0 0 1
0 0 -1


Best regards,
Marc