[Wien] x symmetry

[shiyaojun]

Dear all wien2k users:
      When I execute "x symmetry" in the web interface, it display "-3 missing", then Fe3 was deleted. No warning or error goes with this tip.  The following is the Fe16N2.struct
Fe16N2                                                     
B   LATTICE,NONEQUIV.ATOMS:  471_Immm                      
MODE OF CALC=RELA unit=bohr
 10.771443 10.772443 11.772998 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
N          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  7.0
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=0.29278000
          MULT= 2          ISPLIT= 8
ATOM   2:X= 0.00000000 Y=0.00000000 Z=0.70722000
Fe1        NPT=  781  R0=0.00005000 RMT=    1.8000   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.24288000 Y=0.24288000 Z=0.00000000
          MULT= 4          ISPLIT= 8
ATOM   3:X= 0.75712000 Y=0.75712000 Z=0.00000000
ATOM   3:X= 0.75712000 Y=0.24288000 Z=0.00000000
ATOM   3:X= 0.24288000 Y=0.75712000 Z=0.00000000
Fe2        NPT=  781  R0=0.00005000 RMT=    1.8000   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   4: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
ATOM   4:X= 0.00000000 Y=0.50000000 Z=0.75000000
Fe3        NPT=  781  R0=0.00005000 RMT=    1.8000   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS




--

Ph.D. Candidate 
Yaojun Shi
College of Materials Science and Engineering
Nanjing University of Science and Technology
Nanjing 210094, P. R. China
Tel/Fax: (+86 +25) 84315159
Email:shiyaojun at 163.com

 


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