[Wien] Heusler Alloys

[Sherif Yehia]

Dear Wien users


   I  am working on Co2TiAl Heusler alloys L21
strucutre Lattice constants 11.018 a.u. space group
225Fm-3m
with the (0,0,0) &(1/2,1/2/1/2) for Co
         (1/4,1/4/1/4) for Ti
         (3/4,3/4/3/4) for Al

my question is using structGen (Please see below my
struct file) I get different position (why) 
(please  correct me if my stucct file  is wrong)

 Thank you for your advice

CoTiAl                                                
                        
F   LATTICE,NONEQUIV.ATOMS:  3225_Fm-3m               
                        
MODE OF CALC=RELA unit=bohr                           
                        
 11.018000 11.018000 11.018000 90.000000 90.000000
90.000000                   
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Al1        NPT=  781  R0=0.00010000 RMT=    2.3000  
Z: 13.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ti1        NPT=  781  R0=0.00005000 RMT=    2.3000  
Z: 22.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 2
       3: X=0.75000000 Y=0.75000000 Z=0.75000000
Co1        NPT=  781  R0=0.00005000 RMT=    2.3000  
Z: 27.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      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
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       3
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       4
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
       5
 0 0 1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
       6
 0 0-1 0.0000000
-1 0 0 0.0000000
 0 1 0 0.0000000
       7
 0 0-1 0.0000000
 1 0 0 0.0000000
 0-1 0 0.0000000
       8
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
       9
 0-1 0 0.0000000
 0 0 1 0.0000000
-1 0 0 0.0000000
      10
 0 1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
      11
 0-1 0 0.0000000
 0 0-1 0.0000000
 1 0 0 0.0000000
      12
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
      13
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
      14
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
      15
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      16
 1 0 0 0.0000000
 0 0 1 0.0000000
 0-1 0 0.0000000
      17
-1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
      18
-1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
      19
 1 0 0 0.0000000
 0 0-1 0.0000000
 0 1 0 0.0000000
      20
 0 0 1 0.0000000
 0 1 0 0.0000000
-1 0 0 0.0000000
      21
 0 0 1 0.0000000
 0-1 0 0.0000000
 1 0 0 0.0000000
      22
 0 0-1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
      23
 0 0-1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
      24
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
      25
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
      26
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
      27
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      28
 0 0-1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
      29
 0 0-1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
      30
 0 0 1 0.0000000
 1 0 0 0.0000000
 0-1 0 0.0000000
      31
 0 0 1 0.0000000
-1 0 0 0.0000000
 0 1 0 0.0000000
      32
 0-1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
      33
 0 1 0 0.0000000
 0 0-1 0.0000000
 1 0 0 0.0000000
      34
 0-1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
      35
 0 1 0 0.0000000
 0 0 1 0.0000000
-1 0 0 0.0000000
      36
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
      37
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      38
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
      39
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
      40
-1 0 0 0.0000000
 0 0-1 0.0000000
 0 1 0 0.0000000
      41
 1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
      42
 1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
      43
-1 0 0 0.0000000
 0 0 1 0.0000000
 0-1 0 0.0000000
      44
 0 0-1 0.0000000
 0-1 0 0.0000000
 1 0 0 0.0000000
      45
 0 0-1 0.0000000
 0 1 0 0.0000000
-1 0 0 0.0000000
      46
 0 0 1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
      47
 0 0 1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
      48


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