[Wien] runafm

[Pablo de la Mora]

I found a problem with the 'runafm', this program runs fine with Cr, but 
with U in an ortorhombic symmetry and antiferromangetic arrangement it 
does not; it puts magnetic moment into the interstitial region.
Below are the struct and inst files
This structure does not have inversion symmetry, the symmetry operation 
that relates the up and dn spin atoms is
-1 0 0  0.5
0 -1 0  0.5
0 0 -1  0.1656
running with runsp it gives no magnetic moment in the interstitial, but 
with runafm the moment increases.
grep :MM *scf
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.11726
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -3.11726
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00000
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.39863
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -2.39863
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =    0.00000
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.01120
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.40694
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -2.40694
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   -0.01120
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -1.02171
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    3.14755
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -3.14755
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   -1.02171

The first two are with runafm and the next ones are with runafm. A 
similar problem happens starting with runafm.

struct:
Antiferro U
P   LATTICE,NONEQUIV.ATOMS:  231_Pmn21
MODE OF CALC=RELA unit=ang
  7.948191 12.935180 13.647608 90.000000 90.000000 90.000000
ATOM  -1: X=0.50000000 Y=0.76010000 Z=0.79030000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.23990000 Z=0.29030000
U 1        NPT=  781  R0=0.00000500 RMT=   2.50000   Z: 92.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -2: X=0.00000000 Y=0.73990000 Z=0.37530000
          MULT= 2          ISPLIT= 8
      -2: X=0.50000000 Y=0.26010000 Z=0.87530000
U 2        NPT=  781  R0=0.00000500 RMT=   2.50000   Z: 92.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
   4      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.50000000
 0-1 0 0.00000000
 0 0 1 0.50000000
       3
 1 0 0 0.50000000
 0-1 0 0.00000000
 0 0 1 0.50000000
       4

inst
U 1
Rn 3
5, 3,3.0  N
5, 3,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
U 2
Rn 3
5, 3,0.0  N
5, 3,3.0  N
6, 2,0.0  N
6, 2,1.0  N
7,-1,1.0  N
7,-1,1.0  N
****     End of Input
****     End of Input