[Wien] LDA+SO+U calculation with (100) direction of magnetization

[liuzw03 at st.lzu.edu.cn]

Dear Wien users,
    Has somebody done a LDA+U calculation plus SO coupling with (100) direction of
magnetization? Recently, I did that calculation for a free-standing monolayers
system, however, when I ran SCF, the error message said that "Error in LAPW2DM" in
uplapwdm.error. It really puzzled me very much. The case.struct is given below.
Could you give me some advice? 
Best wishes,
your sincerely,
zaiwenliu 


Fe                                       s-o calc. M||  0.00  0.00  1.00       
H                            1 94_P                                            
             RELA                                                              
  4.573139  4.573139 18.897269 90.000000 90.000000120.000000                   
ATOM  -1: X=0.66666670 Y=0.33333330 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -1: X=0.33333330 Y=0.66666670 Z=0.75000000
Fe         NPT=  781  R0=.000050000 RMT=   2.14000   Z:  26.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       1   A   2 so. oper.  type  orig. index
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       2   A   3
 0 1 0 0.0000000
-1 1 0 0.0000000
 0 0-1 0.0000000
       3   A   6
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       4   A   7
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       5   A  10
 1-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       6   A  11
 0 1 0 0.0000000
-1 1 0 0.0000000
 0 0 1 0.5000000
       7   A  13
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0-1 0.5000000
       8   A  14
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.5000000
       9   A  20
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.5000000
      10   A  21
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
      11   A  22
 1-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
      12   A  23
-1 0 0 0.0000000
-1 1 0 0.0000000
 0 0-1 0.0000000
      13   B   1
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      14   B   4
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
      15   B   5
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
      16   B   8
 1-1 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
      17   B   9
 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
      18   B  12
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.5000000
      19   B  15
-1 0 0 0.0000000
-1 1 0 0.0000000
 0 0 1 0.5000000
      20   B  16
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
      21   B  17
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.5000000
      22   B  18
 1-1 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
      23   B  19
 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0-1 0.5000000
      24   B  24