[Wien] antimony(Sb) calculation

[Zhou Taojun]

Dear Users,

I am trying to calculate the bulk metal, antimony. The Sb.struct is
attached below. My problem is that the smallest NN-DIST is 8.13905 A.U.,
which seems too large(I am a freshman, I am not sure that). I got the unit
cell parameter from a book about solid state, which only tells me the
structure of rhombohedral, the lattice length and the angular.So I
worried I misunderstanded that and made a mistake in the input file. Could
you help me and tell me what's the trouble if you have some experience of
antimony calculation? Thank you so much.

Yours, Sincerely,

Taojun  


Taojun Zhou (Mr.)   M.Phil. Student
Dep. of Physics, HKU, Hong Kong, P.R.China
+852 28592358(TEL)  +852 28598972(FAX)

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Sb                                                                             
R   LATTICE,NONEQUIV.ATOMS:  1                                                 
MODE OF CALC=RELA unit=ang                                                     
  8.139054  8.139054 21.302891 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Sb         NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 51.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      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 0-1 0.0000000
 0-1 0 0.0000000
       2
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       3
 0 0-1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
       4
 0-1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
       5
 0 0-1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
       6
 0 0 1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
       7
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
       8
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
       9
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      10
 1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
      11
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      12