[Wien] heavy element

[xietian]

Dear Wien Users:
        Does anybody have experience for heavy element calculation?
        I followed those instructions in both FAQ and diget(change
parameters in input files), but the error remains: `Select
error...........................`

       The ErB4.struct file is as follows:

ErB4
P   LATTICE,NONEQUIV.ATOMS:  4127_P4/mbm
MODE OF CALC=RELA unit=bohr
  7.071000  7.071000  4.000000 90.000000 90.000000 90.000000
ATOM  -1: X=0.31830000 Y=0.81830000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -1: X=0.68170000 Y=0.18170000 Z=0.00000000
      -1: X=0.18170000 Y=0.31830000 Z=0.00000000
      -1: X=0.81830000 Y=0.68170000 Z=0.00000000
Er1        NPT=  781  R0=0.00001000 RMT=    1.8000   Z: 68.0
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.20310000
          MULT= 4          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.79690000
      -2: X=0.50000000 Y=0.50000000 Z=0.20310000
      -2: X=0.50000000 Y=0.50000000 Z=0.79690000
B 1        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.08590000 Y=0.58590000 Z=0.50000000
          MULT= 4          ISPLIT= 8
      -3: X=0.91410000 Y=0.41410000 Z=0.50000000
      -3: X=0.41410000 Y=0.08590000 Z=0.50000000
      -3: X=0.58590000 Y=0.91410000 Z=0.50000000
B 2        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.17670000 Y=0.03820000 Z=0.50000000
          MULT= 8          ISPLIT= 8
      -4: X=0.82330000 Y=0.96180000 Z=0.50000000
      -4: X=0.96180000 Y=0.17670000 Z=0.50000000
      -4: X=0.03820000 Y=0.82330000 Z=0.50000000
      -4: X=0.32330000 Y=0.53820000 Z=0.50000000
      -4: X=0.67670000 Y=0.46180000 Z=0.50000000
      -4: X=0.46180000 Y=0.32330000 Z=0.50000000
      -4: X=0.53820000 Y=0.67670000 Z=0.50000000
B 3        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       2
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       4
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0-1 0.0000000
       5
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0-1 0.0000000
       6
 0 1 0 0.5000000
 1 0 0 0.5000000
 0 0-1 0.0000000
       7
 0-1 0 0.5000000
-1 0 0 0.5000000
 0 0-1 0.0000000
       8
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       9
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
      10
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
      11
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
      12
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0 1 0.0000000
      13
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0 1 0.0000000
      14
 0-1 0 0.5000000
-1 0 0 0.5000000
 0 0 1 0.0000000
      15
 0 1 0 0.5000000
 1 0 0 0.5000000
 0 0 1 0.0000000
      16


                                                       Sincerely yours,

T. Xie
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