line:    1>A Fleur input generator calculation with aiida                         
line:    2>&input  cartesian=F /                                                  
line:    3>0.000000000        5.167355294        5.167355294                      
line:    4>5.167355294        0.000000000        5.167355294                      
line:    5>5.167355294        5.167355294        0.000000000                      
line:    6>1.0000000000                                                           
line:    7>1.000000000        1.000000000        1.000000000                      
line:    8>                                                                       
line:    9>2                                                                      
line:   10>14       0.1250000000       0.1250000000       0.1250000000            
line:   11>14      -0.1250000000      -0.1250000000      -0.1250000000            
 
 A Fleur input generator calculation with aiida                                 
  
 film= F cartesian= F
 checkinp= F symor= F
 
a1 =    0.00000   5.16736   5.16736
a2 =    5.16736   0.00000   5.16736
a3 =    5.16736   5.16736   0.00000
 
dvac=   0.00000 aa =   1.00000
scale =    1.00000   1.00000   1.00000
 
natin=  2  Z =    14   14
 positions: 
      0.12500      0.12500      0.12500
     -0.12500     -0.12500     -0.12500
 
 generators:            0 (excluding identity)


 Lattice information:
 --------------------

 overall lattice constant a0     =       1.000000 bohr

 real-space primitive lattice vectors in units of a_{x,y,z}
      a_1:    0.000000    5.167355    5.167355
      a_2:    5.167355    0.000000    5.167355
      a_3:    5.167355    5.167355    0.000000

 lattice constants a_x, a_y, a_z =       1.000000    1.000000    1.000000
 volume of unit cell (a.u.^3)    =     275.952902

dbg: lattice matrices
   275.952902438237     
dbg:   as      :
              0.000000    5.167355    5.167355
              5.167355    0.000000    5.167355
              5.167355    5.167355    0.000000
dbg:   bs      :
             -0.096761    0.096761    0.096761
              0.096761   -0.096761    0.096761
              0.096761    0.096761   -0.096761
dbg:   amat    :
              0.000000    5.167355    5.167355
              5.167355    0.000000    5.167355
              5.167355    5.167355    0.000000
dbg:   bmat    :
             -0.303985    0.303985    0.303985
              0.303985   -0.303985    0.303985
              0.303985    0.303985   -0.303985
dbg:   amatinv :
             -0.096761    0.096761    0.096761
              0.096761   -0.096761    0.096761
              0.096761    0.096761   -0.096761
dbg:   aamat   :
             53.403121   26.701561   26.701561
             26.701561   53.403121   26.701561
             26.701561   26.701561   53.403121
dbg:   bbmat   :
              0.277220   -0.092407   -0.092407
             -0.092407    0.277220   -0.092407
             -0.092407   -0.092407    0.277220

dbg:   lattice vectors :
vector 1 :   0.00000  5.16736  5.16736      length :   7.30774
vector 2 :   5.16736  0.00000  5.16736      length :   7.30774
vector 3 :   5.16736  5.16736  0.00000      length :   7.30774
angle between vectors (1,2) = 60.00000
angle between vectors (1,3) = 60.00000
angle between vectors (2,3) = 60.00000

dbg:   reciprocal lattice vectors :
vector 1 :  -0.30398  0.30398  0.30398      length :   0.52652
vector 2 :   0.30398 -0.30398  0.30398      length :   0.52652
vector 3 :   0.30398  0.30398 -0.30398      length :   0.52652
angle between vectors (1,2) =109.47122
angle between vectors (1,3) =109.47122
angle between vectors (2,3) =109.47122


 Point group of the Bravais lattice has 48 operations
 
 DBG: symor,zorth,oldfleur : F F F
 DBG: optype :    1   -2    2   -2    2   -2   -1    2   -4    3    2   -3    2    3   -4   -3    2   -4   -3    3   -2    2    4   -4   -3    2    3   -4   -2    4   -3    3   -2    4   -4    2   -3    3    4   -2   -2    3    4   -3    3   -2   -3    4
 DBG: invsym,invs,zrfs,invs2 : T T F F
 DBG: (before reorder) invsop,zrfsop,invs2op :    7    0    0

 Space group information:
 ------------------------
   48 operations
      space group is nonsymmorphic
                  has inversion symmetry


 Operations: (in International notation)
 ---------------------------------------
   lattice coordinates                 (scaled) Cartesian coordinates
 
 operation  1:  1  (inverse =  1)
  (  1  0  0 )  ( 0.000 )         (  1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         (  0.00000  1.00000 -0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         (  0.00000 -0.00000  1.00000 )  ( 0.000 )
                _
 operation  2:  2  (inverse =  2)
  (  0  1  0 )  ( 0.000 )         (  0.00000  1.00000 -0.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         (  1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         ( -0.00000  0.00000  1.00000 )  ( 0.000 )
 
 operation  3:  2  (inverse =  3)
  ( -1  0  0 )  ( 0.000 )         (  0.00000  1.00000  0.00000 )  ( 2.584 )
  (  0 -1  0 )  ( 0.000 )         (  1.00000  0.00000  0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -0.00000  0.00000 -1.00000 )  ( 0.000 )
                _
 operation  4:  2  (inverse =  4)
  (  0 -1  0 )  ( 0.000 )         (  1.00000  0.00000  0.00000 )  ( 2.584 )
  ( -1  0  0 )  ( 0.000 )         (  0.00000  1.00000  0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         (  0.00000 -0.00000 -1.00000 )  ( 0.000 )
 
 operation  5:  2  (inverse =  5)
  (  0  1  0 )  ( 0.000 )         ( -1.00000 -0.00000 -0.00000 )  ( 2.584 )
  (  1  0  0 )  ( 0.000 )         ( -0.00000 -1.00000 -0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         ( -0.00000  0.00000  1.00000 )  ( 0.000 )
                _
 operation  6:  2  (inverse =  6)
  (  1  0  0 )  ( 0.000 )         ( -0.00000 -1.00000 -0.00000 )  ( 2.584 )
  (  0  1  0 )  ( 0.000 )         ( -1.00000 -0.00000 -0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  0.00000 -0.00000  1.00000 )  ( 0.000 )
                _
 operation  7:  1  (inverse =  7)
  ( -1  0  0 )  ( 0.000 )         ( -1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         ( -0.00000 -1.00000  0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         ( -0.00000  0.00000 -1.00000 )  ( 0.000 )
 
 operation  8:  2  (inverse =  8)
  (  0 -1  0 )  ( 0.000 )         ( -0.00000 -1.00000  0.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         ( -1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         (  0.00000 -0.00000 -1.00000 )  ( 0.000 )
                _
 operation  9:  4  (inverse = 18)
  (  0  0  1 )  ( 0.000 )         ( -1.00000 -0.00000 -0.00000 )  ( 2.584 )
  (  1  0  0 )  ( 0.000 )         ( -0.00000 -0.00000 -1.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         ( -0.00000  1.00000  0.00000 )  ( 0.000 )
 
 operation 10:  3  (inverse = 27)
  (  0  0  1 )  ( 0.000 )         ( -0.00000 -1.00000 -0.00000 )  ( 2.584 )
  (  0  1  0 )  ( 0.000 )         ( -0.00000 -0.00000 -1.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  1.00000 -0.00000  0.00000 )  ( 0.000 )
 
 operation 11:  2  (inverse = 11)
  (  1  1  1 )  ( 0.500 )         ( -1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         ( -0.00000 -0.00000  1.00000 )  ( 2.584 )
  (  0  0 -1 )  ( 0.000 )         ( -0.00000  1.00000 -0.00000 )  ( 2.584 )
                _
 operation 12:  3  (inverse = 16)
  (  1  1  1 )  ( 0.500 )         ( -0.00000 -1.00000  0.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         ( -0.00000 -0.00000  1.00000 )  ( 2.584 )
  (  0  0 -1 )  ( 0.000 )         (  1.00000 -0.00000 -0.00000 )  ( 2.584 )
 
 operation 13:  2  (inverse = 13)
  ( -1  0  0 )  ( 0.000 )         ( -0.00000 -0.00000  1.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -0.00000 -1.00000  0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         (  1.00000  0.00000  0.00000 )  ( 2.584 )
 
 operation 14:  3  (inverse = 20)
  (  1  0  0 )  ( 0.000 )         ( -0.00000 -0.00000 -1.00000 )  ( 2.584 )
  (  0  0  1 )  ( 0.000 )         ( -1.00000 -0.00000 -0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  0.00000  1.00000 -0.00000 )  ( 0.000 )
                _
 operation 15:  4  (inverse = 28)
  (  0  1  0 )  ( 0.000 )         ( -0.00000 -0.00000 -1.00000 )  ( 2.584 )
  (  0  0  1 )  ( 0.000 )         ( -0.00000 -1.00000 -0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  1.00000  0.00000 -0.00000 )  ( 0.000 )
                _
 operation 16:  3  (inverse = 12)
  (  0 -1  0 )  ( 0.000 )         ( -0.00000 -0.00000  1.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         (  0.00000  1.00000  0.00000 )  ( 2.584 )
 
 operation 17:  2  (inverse = 17)
  ( -1  0  0 )  ( 0.000 )         ( -1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         ( -0.00000  0.00000 -1.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         ( -0.00000 -1.00000  0.00000 )  ( 0.000 )
                _
 operation 18:  4  (inverse =  9)
  (  0  1  0 )  ( 0.000 )         ( -1.00000  0.00000  0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         ( -0.00000  0.00000  1.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         ( -0.00000 -1.00000 -0.00000 )  ( 2.584 )
                _
 operation 19:  3  (inverse = 25)
  (  0 -1  0 )  ( 0.000 )         (  0.00000 -1.00000 -0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         (  0.00000 -0.00000 -1.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         ( -1.00000 -0.00000  0.00000 )  ( 0.000 )
 
 operation 20:  3  (inverse = 14)
  (  1  0  0 )  ( 0.000 )         (  0.00000 -1.00000  0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  0.00000 -0.00000  1.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         ( -1.00000 -0.00000 -0.00000 )  ( 2.584 )
                _
 operation 21:  2  (inverse = 21)
  (  1  1  1 )  ( 0.500 )         ( -1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         ( -0.00000  1.00000 -0.00000 )  ( 2.584 )
  (  0 -1  0 )  ( 0.000 )         ( -0.00000 -0.00000  1.00000 )  ( 2.584 )
 
 operation 22:  2  (inverse = 22)
  (  0  0  1 )  ( 0.000 )         ( -1.00000  0.00000  0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         ( -0.00000  1.00000  0.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         ( -0.00000 -0.00000 -1.00000 )  ( 2.584 )
 
 operation 23:  4  (inverse = 34)
  (  1  1  1 )  ( 0.500 )         (  0.00000 -1.00000 -0.00000 )  ( 0.000 )
  (  0  0 -1 )  ( 0.000 )         (  1.00000 -0.00000 -0.00000 )  ( 2.584 )
  ( -1  0  0 )  ( 0.000 )         ( -0.00000 -0.00000  1.00000 )  ( 2.584 )
                _
 operation 24:  4  (inverse = 35)
  (  0  0  1 )  ( 0.000 )         (  0.00000 -1.00000  0.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         ( -0.00000 -0.00000 -1.00000 )  ( 2.584 )
                _
 operation 25:  3  (inverse = 19)
  (  0  0 -1 )  ( 0.000 )         ( -0.00000  0.00000 -1.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         ( -1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         (  0.00000 -1.00000 -0.00000 )  ( 0.000 )
 
 operation 26:  2  (inverse = 26)
  (  0  0 -1 )  ( 0.000 )         (  0.00000 -0.00000 -1.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         (  0.00000 -1.00000 -0.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         ( -1.00000  0.00000 -0.00000 )  ( 0.000 )
 
 operation 27:  3  (inverse = 10)
  ( -1 -1 -1 )  ( 0.500 )         ( -0.00000  0.00000  1.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         ( -1.00000  0.00000  0.00000 )  ( 2.584 )
  (  1  0  0 )  ( 0.000 )         (  0.00000 -1.00000  0.00000 )  ( 2.584 )
                _
 operation 28:  4  (inverse = 15)
  ( -1 -1 -1 )  ( 0.500 )         (  0.00000 -0.00000  1.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         (  0.00000 -1.00000  0.00000 )  ( 2.584 )
  (  0  1  0 )  ( 0.000 )         ( -1.00000  0.00000  0.00000 )  ( 2.584 )
                _
 operation 29:  2  (inverse = 29)
  (  0  0  1 )  ( 0.000 )         ( -0.00000  0.00000  1.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         ( -0.00000  1.00000  0.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         (  1.00000 -0.00000  0.00000 )  ( 0.000 )
 
 operation 30:  4  (inverse = 43)
  (  1  1  1 )  ( 0.500 )         ( -0.00000  0.00000 -1.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         ( -0.00000  1.00000 -0.00000 )  ( 2.584 )
  (  0 -1  0 )  ( 0.000 )         (  1.00000 -0.00000 -0.00000 )  ( 2.584 )
                _
 operation 31:  3  (inverse = 47)
  (  1  1  1 )  ( 0.500 )         (  0.00000 -0.00000 -1.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         (  1.00000 -0.00000 -0.00000 )  ( 2.584 )
  ( -1  0  0 )  ( 0.000 )         ( -0.00000  1.00000 -0.00000 )  ( 2.584 )
 
 operation 32:  3  (inverse = 38)
  (  0  0  1 )  ( 0.000 )         (  0.00000 -0.00000  1.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         (  1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         ( -0.00000  1.00000  0.00000 )  ( 0.000 )
                _
 operation 33:  2  (inverse = 33)
  (  0  0 -1 )  ( 0.000 )         (  1.00000 -0.00000 -0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         (  0.00000 -1.00000 -0.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         (  0.00000  0.00000  1.00000 )  ( 2.584 )
 
 operation 34:  4  (inverse = 23)
  (  0  0 -1 )  ( 0.000 )         ( -0.00000  1.00000 -0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         (  0.00000  0.00000  1.00000 )  ( 2.584 )
                _
 operation 35:  4  (inverse = 24)
  ( -1 -1 -1 )  ( 0.500 )         ( -0.00000  1.00000  0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         ( -1.00000  0.00000  0.00000 )  ( 2.584 )
  (  1  0  0 )  ( 0.000 )         (  0.00000  0.00000 -1.00000 )  ( 2.584 )
 
 operation 36:  2  (inverse = 36)
  ( -1 -1 -1 )  ( 0.500 )         (  1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         (  0.00000 -1.00000  0.00000 )  ( 2.584 )
  (  0  1  0 )  ( 0.000 )         (  0.00000  0.00000 -1.00000 )  ( 2.584 )
                _
 operation 37:  3  (inverse = 44)
  ( -1  0  0 )  ( 0.000 )         ( -0.00000  1.00000 -0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -0.00000  0.00000 -1.00000 )  ( 0.000 )
  (  0 -1  0 )  ( 0.000 )         (  1.00000  0.00000  0.00000 )  ( 2.584 )
 
 operation 38:  3  (inverse = 32)
  (  0  1  0 )  ( 0.000 )         ( -0.00000  1.00000  0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         ( -0.00000  0.00000  1.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         (  1.00000  0.00000 -0.00000 )  ( 0.000 )
 
 operation 39:  4  (inverse = 48)
  (  0 -1  0 )  ( 0.000 )         (  1.00000 -0.00000 -0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         (  0.00000 -0.00000 -1.00000 )  ( 0.000 )
  ( -1  0  0 )  ( 0.000 )         (  0.00000  1.00000  0.00000 )  ( 2.584 )
                _
 operation 40:  2  (inverse = 40)
  (  1  0  0 )  ( 0.000 )         (  1.00000 -0.00000  0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         (  0.00000 -0.00000  1.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         (  0.00000  1.00000 -0.00000 )  ( 0.000 )
                _
 operation 41:  2  (inverse = 41)
  (  1  0  0 )  ( 0.000 )         (  0.00000  0.00000 -1.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  0.00000  1.00000 -0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         ( -1.00000 -0.00000 -0.00000 )  ( 2.584 )
 
 operation 42:  3  (inverse = 45)
  (  0  1  0 )  ( 0.000 )         (  0.00000  0.00000 -1.00000 )  ( 2.584 )
  ( -1 -1 -1 )  ( 0.500 )         (  1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0  0  1 )  ( 0.000 )         ( -0.00000 -1.00000 -0.00000 )  ( 2.584 )
 
 operation 43:  4  (inverse = 30)
  (  0 -1  0 )  ( 0.000 )         (  0.00000  0.00000  1.00000 )  ( 2.584 )
  (  0  0 -1 )  ( 0.000 )         (  0.00000  1.00000  0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -1.00000 -0.00000  0.00000 )  ( 0.000 )
                _
 operation 44:  3  (inverse = 37)
  ( -1  0  0 )  ( 0.000 )         (  0.00000  0.00000  1.00000 )  ( 2.584 )
  (  0  0 -1 )  ( 0.000 )         (  1.00000  0.00000  0.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -0.00000 -1.00000  0.00000 )  ( 0.000 )
 
 operation 45:  3  (inverse = 42)
  ( -1 -1 -1 )  ( 0.500 )         (  0.00000  1.00000 -0.00000 )  ( 0.000 )
  (  1  0  0 )  ( 0.000 )         (  0.00000  0.00000 -1.00000 )  ( 2.584 )
  (  0  0  1 )  ( 0.000 )         ( -1.00000  0.00000  0.00000 )  ( 2.584 )
                _
 operation 46:  2  (inverse = 46)
  ( -1 -1 -1 )  ( 0.500 )         (  1.00000  0.00000 -0.00000 )  ( 0.000 )
  (  0  1  0 )  ( 0.000 )         (  0.00000  0.00000 -1.00000 )  ( 2.584 )
  (  0  0  1 )  ( 0.000 )         (  0.00000 -1.00000  0.00000 )  ( 2.584 )
                _
 operation 47:  3  (inverse = 31)
  (  0  0 -1 )  ( 0.000 )         (  0.00000  1.00000  0.00000 )  ( 2.584 )
  (  0 -1  0 )  ( 0.000 )         (  0.00000  0.00000  1.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         ( -1.00000  0.00000 -0.00000 )  ( 0.000 )
 
 operation 48:  4  (inverse = 39)
  (  0  0 -1 )  ( 0.000 )         (  1.00000  0.00000  0.00000 )  ( 2.584 )
  ( -1  0  0 )  ( 0.000 )         (  0.00000  0.00000  1.00000 )  ( 2.584 )
  (  1  1  1 )  ( 0.500 )         (  0.00000 -1.00000 -0.00000 )  ( 0.000 )

   Multiplcation table: {R_j|t_j}{R_i|t_i}
      operation j= 1 :   1   2   3   4   5   6   7   8   9  10  11  12
                        13  14  15  16  17  18  19  20  21  22  23  24
                        25  26  27  28  29  30  31  32  33  34  35  36
                        37  38  39  40  41  42  43  44  45  46  47  48
      operation j= 2 :   2   1   4   3   6   5   8   7  14  15  16  13
                        12   9  10  11  25  27  26  28  34  35  33  36
                        17  19  18  20  38  37  39  40  23  21  22  24
                        30  29  31  32  45  46  47  48  41  42  43  44
      operation j= 3 :   3   4   1   2   8   7   6   5  25  26  27  28
                        20  17  19  18  14  16  15  13  35  34  36  33
                         9  10  11  12  47  45  46  48  24  22  21  23
                        41  43  42  44  37  39  38  40  30  31  29  32
      operation j= 4 :   4   3   2   1   7   8   5   6  17  19  18  20
                        28  25  26  27   9  11  10  12  22  21  24  23
                        14  15  16  13  43  41  42  44  36  35  34  33
                        45  47  46  48  30  31  29  32  37  39  38  40
      operation j= 5 :   5   6   8   7   1   2   4   3  40  38  39  37
                        30  32  29  31  48  46  47  45  33  36  34  35
                        44  43  42  41  15  13  16  14  21  23  24  22
                        12  10  11   9  28  27  26  25  20  18  19  17
      operation j= 6 :   6   5   7   8   2   1   3   4  32  29  31  30
                        37  40  38  39  44  42  43  41  23  24  21  22
                        48  47  46  45  10  12  11   9  34  33  36  35
                        13  15  16  14  20  18  19  17  28  27  26  25
      operation j= 7 :   7   8   6   5   4   3   1   2  48  47  46  45
                        41  44  43  42  40  39  38  37  36  33  35  34
                        32  29  31  30  26  28  27  25  22  24  23  21
                        20  19  18  17  13  16  15  14  12  11  10   9
      operation j= 8 :   8   7   5   6   3   4   2   1  44  43  42  41
                        45  48  47  46  32  31  29  30  24  23  22  21
                        40  38  39  37  19  20  18  17  35  36  33  34
                        28  26  27  25  12  11  10   9  13  16  15  14
      operation j= 9 :   9  10  12  11  46  45  48  47  36  35  33  34
                        25  28  27  26   4   1   3   2  39  40  37  38
                        43  44  41  42  14  16  13  15  17  19  20  18
                         8   6   7   5  32  29  31  30  24  22  23  21
      operation j=10 :  10   9  11  12  45  46  47  48  28  27  26  25
                        34  36  35  33  43  41  44  42  19  20  17  18
                         4   3   1   2   6   8   7   5  37  39  40  38
                        16  14  13  15  24  22  23  21  32  29  31  30
      operation j=11 :  11  12  10   9  48  47  46  45   4   3   1   2
                        42  43  44  41  36  33  35  34  40  39  38  37
                        28  27  26  25  31  32  29  30  18  20  19  17
                        24  23  22  21  16  13  14  15   8   7   6   5
      operation j=12 :  12  11   9  10  47  48  45  46  43  44  41  42
                         2   4   3   1  28  26  27  25  20  19  18  17
                        36  35  33  34  23  24  22  21  38  40  39  37
                        32  31  29  30   8   7   6   5  16  13  14  15
      operation j=13 :  13  16  14  15  43  44  41  42  47  48  45  46
                         1   3   4   2  20  19  18  17  28  26  27  25
                        24  22  23  21  33  36  35  34  29  32  31  30
                        40  39  38  37   7   8   5   6  11  12   9  10
      operation j=14 :  14  15  13  16  42  41  44  43  24  22  23  21
                        17  20  18  19   3   2   4   1  31  32  30  29
                        47  48  45  46   9  11  12  10  25  26  28  27
                         7   5   8   6  40  38  39  37  36  35  33  34
      operation j=15 :  15  14  16  13  41  42  43  44  20  18  19  17
                        21  24  22  23  47  45  48  46  26  28  25  27
                         3   4   2   1   5   7   8   6  30  31  32  29
                        11   9  12  10  36  35  33  34  40  38  39  37
      operation j=16 :  16  13  15  14  44  43  42  41   3   4   2   1
                        46  47  48  45  24  23  22  21  32  31  29  30
                        20  18  19  17  39  40  38  37  27  28  26  25
                        36  33  35  34  11  12   9  10   7   8   5   6
      operation j=17 :  17  19  20  18  39  37  40  38  33  34  36  35
                        14  13  16  15   1   4   2   3  46  48  45  47
                        29  32  30  31  25  27  28  26   9  10  12  11
                         6   8   5   7  44  43  42  41  23  21  24  22
      operation j=18 :  18  20  19  17  40  38  39  37   1   2   4   3
                        31  29  32  30  33  36  34  35  48  46  47  45
                        13  16  15  14  42  44  43  41  11  12  10   9
                        23  24  21  22  27  28  25  26   6   5   8   7
      operation j=19 :  19  17  18  20  37  39  38  40  13  16  15  14
                        35  33  34  36  29  30  32  31  10  12   9  11
                         1   2   4   3   8   6   5   7  45  46  48  47
                        27  25  28  26  23  21  24  22  44  43  42  41
      operation j=20 :  20  18  17  19  38  40  37  39  29  32  30  31
                         3   1   2   4  13  15  16  14  12  10  11   9
                        33  34  36  35  24  23  21  22  47  48  46  45
                        44  42  43  41   6   5   8   7  27  28  25  26
      operation j=21 :  21  23  24  22  33  34  36  35  39  37  40  38
                        15  16  13  14  46  48  45  47   1   4   2   3
                        27  28  25  26  30  29  32  31   5   6   8   7
                        10  12   9  11  43  44  41  42  19  17  20  18
      operation j=22 :  22  24  23  21  36  35  33  34  46  45  48  47
                        26  27  28  25  39  40  37  38   4   1   3   2
                        16  13  14  15  41  43  44  42   7   8   6   5
                        19  20  17  18  29  32  30  31  10   9  12  11
      operation j=23 :  23  21  22  24  34  33  35  36  16  13  14  15
                        38  39  37  40  27  25  28  26   6   8   5   7
                        46  45  48  47  12  10   9  11   2   1   4   3
                        29  30  32  31  19  17  20  18  43  44  41  42
      operation j=24 :  24  22  21  23  35  36  34  33  27  28  25  26
                        47  46  45  48  16  14  13  15   8   6   7   5
                        39  37  40  38  20  19  17  18   3   4   1   2
                        43  41  44  42  10   9  12  11  29  32  30  31
      operation j=25 :  25  26  28  27  31  30  32  29  23  21  24  22
                         9  12  11  10   2   3   1   4  42  44  41  43
                        38  40  37  39  17  18  20  19  14  15  13  16
                         5   7   6   8  48  47  46  45  33  34  36  35
      operation j=26 :  26  25  27  28  30  31  29  32  12  11  10   9
                        22  23  21  24  38  37  40  39  15  13  14  16
                         2   1   3   4   7   5   6   8  41  42  44  43
                        18  17  20  19  33  34  36  35  48  47  46  45
      operation j=27 :  27  28  26  25  32  29  31  30   2   1   3   4
                        39  38  40  37  23  24  21  22  44  42  43  41
                        12  11  10   9  46  48  47  45  16  13  15  14
                        33  36  34  35  18  20  17  19   5   6   7   8
      operation j=28 :  28  27  25  26  29  32  30  31  38  40  37  39
                         4   2   1   3  12  10  11   9  13  15  16  14
                        23  21  24  22  36  33  34  35  43  44  42  41
                        48  46  47  45   5   6   7   8  18  20  17  19
      operation j=29 :  29  32  31  30  28  27  26  25  45  46  47  48
                        33  35  36  34  19  20  17  18  43  41  44  42
                         8   7   6   5   1   4   3   2  13  16  14  15
                        39  40  37  38  22  24  21  23   9  10  11  12
      operation j=30 :  30  31  32  29  26  25  28  27  19  17  20  18
                         5   8   7   6  45  47  46  48  41  43  42  44
                        35  36  34  33  21  22  24  23  15  14  16  13
                         9  11  10  12   4   3   1   2  39  37  40  38
      operation j=31 :  31  30  29  32  25  26  27  28   8   7   6   5
                        18  19  17  20  35  34  36  33  14  16  15  13
                        45  46  47  48  11   9  10  12  42  41  43  44
                        22  21  24  23  39  37  40  38   4   3   1   2
      operation j=32 :  32  29  30  31  27  28  25  26  35  36  34  33
                        48  45  46  47   8   6   7   5  16  14  13  15
                        19  17  20  18  40  39  37  38  44  43  41  42
                         4   1   3   2   9  10  11  12  22  24  21  23
      operation j=33 :  33  34  35  36  21  23  22  24  11  12   9  10
                        29  31  30  32  18  17  20  19   5   7   6   8
                        42  41  44  43  13  15  14  16   1   2   3   4
                        38  37  40  39  26  25  28  27  47  48  45  46
      operation j=34 :  34  33  36  35  23  21  24  22  31  30  32  29
                        10  11  12   9  42  44  41  43   2   3   1   4
                        18  20  17  19  37  38  40  39   6   5   7   8
                        15  13  14  16  47  48  45  46  26  25  28  27
      operation j=35 :  35  36  33  34  24  22  23  21  42  41  44  43
                        19  18  20  17  31  32  30  29   3   2   4   1
                        11  12   9  10  45  47  48  46   8   7   5   6
                        26  28  25  27  38  40  37  39  15  14  13  16
      operation j=36 :  36  35  34  33  22  24  21  23  18  20  17  19
                        43  42  41  44  11   9  12  10   7   5   8   6
                        31  30  32  29  28  26  25  27   4   3   2   1
                        47  45  48  46  15  14  13  16  38  40  37  39
      operation j=37 :  37  39  40  38  19  17  20  18  26  25  28  27
                         6   7   8   5  41  43  42  44  45  47  46  48
                        22  24  21  23  34  35  36  33  10   9  11  12
                        14  16  15  13   3   4   2   1  31  30  32  29
      operation j=38 :  38  40  39  37  20  18  19  17  41  42  43  44
                        23  22  24  21  26  28  25  27  47  45  48  46
                         7   8   5   6   2   3   4   1  12  11   9  10
                        31  32  30  29  35  36  34  33  14  15  16  13
      operation j=39 :  39  37  38  40  17  19  18  20   7   8   5   6
                        27  26  25  28  22  21  24  23   9  11  10  12
                        41  42  43  44  16  14  15  13  46  45  47  48
                        35  34  36  33  31  30  32  29   3   4   2   1
      operation j=40 :  40  38  37  39  18  20  17  19  22  24  21  23
                        44  41  42  43   7   5   8   6  11   9  12  10
                        26  25  28  27  32  31  30  29  48  47  45  46
                         3   2   4   1  14  15  16  13  35  36  34  33
      operation j=41 :  41  42  44  43  15  14  13  16  10   9  12  11
                         7   6   5   8  37  38  39  40  30  29  31  32
                        34  33  35  36  22  21  23  24  26  25  27  28
                        17  18  19  20   1   2   4   3  46  45  48  47
      operation j=42 :  42  41  43  44  14  15  16  13   6   5   8   7
                        11  10   9  12  34  35  33  36  25  27  26  28
                        37  39  38  40  18  17  19  20  31  30  29  32
                        21  22  23  24  46  45  48  47   1   2   4   3
      operation j=43 :  43  44  42  41  13  16  15  14  37  39  38  40
                        36  34  33  35  10  12   9  11  29  30  32  31
                         6   5   8   7   4   1   2   3  28  27  25  26
                        46  48  45  47  21  23  22  24  17  19  18  20
      operation j=44 :  44  43  41  42  16  13  14  15  34  33  35  36
                        40  37  39  38   6   8   5   7  27  25  28  26
                        10   9  12  11  48  46  45  47  32  29  30  31
                         1   4   2   3  17  19  18  20  21  23  22  24
      operation j=45 :  45  46  48  47  10   9  12  11  15  14  13  16
                         8   5   6   7  30  29  31  32  37  38  39  40
                        21  23  22  24  35  34  33  36  19  17  18  20
                        25  27  26  28   2   1   3   4  42  41  44  43
      operation j=46 :  46  45  47  48   9  10  11  12   5   6   7   8
                        16  15  14  13  21  22  23  24  17  18  19  20
                        30  31  29  32  27  25  26  28  39  37  38  40
                        34  35  33  36  42  41  44  43   2   1   3   4
      operation j=47 :  47  48  46  45  12  11  10   9  30  31  29  32
                        24  21  23  22  15  13  14  16  38  37  40  39
                         5   6   7   8   3   2   1   4  20  18  17  19
                        42  44  41  43  34  33  35  36  25  26  27  28
      operation j=48 :  48  47  45  46  11  12   9  10  21  23  22  24
                        32  30  31  29   5   7   6   8  18  17  20  19
                        15  14  13  16  44  42  41  43  40  38  37  39
                         2   3   1   4  25  26  27  28  34  33  35  36


 Space group can be generated using 5 generators:   7  10  36   5   2

   generators (in lattice coordinates):

&gen         5
 
   -1    0    0        0.00000
    0   -1    0        0.00000
    0    0   -1        0.00000
 
    0    0    1        0.00000
    0    1    0        0.00000
   -1   -1   -1        0.50000
 
   -1   -1   -1        0.50000
    0    0    1        0.00000
    0    1    0        0.00000
 
    0    1    0        0.00000
    1    0    0        0.00000
   -1   -1   -1        0.50000
 
    0    1    0        0.00000
    1    0    0        0.00000
    0    0    1        0.00000

/ ! end generators



 Atomic positions:
 -----------------
 atom types =    1
      total =    2

       lattice coordinates               (scaled) Cartesian coordinates   atom

 atom type   1:  atomic identification number = 14.0     representative =   1
  0.125000  0.125000  0.125000            1.291839  1.291839  1.291839      1
 -0.125000 -0.125000 -0.125000           -1.291839 -1.291839 -1.291839      2
 
atoms%  1 atoms  2
 Z(  1)= 14 atoms  2
  0.125000  0.125000  0.125000                1
 -0.125000 -0.125000 -0.125000                2
 ----------------------------------------------------
 Suggested values for input: 
 
 Atom Z  lmax jri    rmt         dx
Si  14    8  721  2.181592  0.015958
k_max = 3.66705
G_max =11.00114
 
   ===============================================
   ===  modifying atomic input for &(all)atom  ===
   ===============================================
 
Valence Electrons =    8
 ----------------------------------------------------
 Suggested values for input: 
 
 Atom Z  lmax jri    rmt         dx
Si  14    8  721  2.181592  0.015958
k_max = 3.66705
G_max =11.00114
 end of input record in line:          12
   7.30774393837521        7.30774393837521        7.30774393837521     
  0.500000000000000       0.500000000000000       0.500000000000000     
 face centered   cubic       
 values accepted unchanged
    8    8    8              nmop(i),i=1,3
 orientation of boundary faces
    1    -1  -0.5026658          ifac,iside,orient for xvec
    2    -1  -0.4120666          ifac,iside,orient for xvec
    3    -1  -0.0324508          ifac,iside,orient for xvec
    4    -1  -0.0335191          ifac,iside,orient for xvec
    5    -1  -0.0183084          ifac,iside,orient for xvec
Bravais lattice vectors
                                               0.000000    5.167355    5.167355
                                               5.167355    0.000000    5.167355
                                               5.167355    5.167355    0.000000
reciprocal lattice vectors
                                              -0.607969    0.607969    0.607969
                                               0.607969   -0.607969    0.607969
                                               0.607969    0.607969   -0.607969
    8    8    8           Monkhorst-Pack-parameters
    0          nreg; k-points in irreducible wedge of BZ
 Monkhorst-Pack-fractions
    0          nbound; no k-points  on boundary of BZ
        1     idim
          -0.4375000
          -0.3125000
          -0.1875000
          -0.0625000
           0.0625000
           0.1875000
           0.3125000
           0.4375000
        2     idim
          -0.4375000
          -0.3125000
          -0.1875000
          -0.0625000
           0.0625000
           0.1875000
           0.3125000
           0.4375000
        3     idim
          -0.4375000
          -0.3125000
          -0.1875000
          -0.0625000
           0.0625000
           0.1875000
           0.3125000
           0.4375000
 
k-point count:           60
 
k-point mesh:             8             8             8
k-point density:      7.597099      7.597099      7.597099
 
