[Wien] A confusion related to MULT ?

[Adam Bakheet]

Dear Community Fellows

Do we have to consider all position Under MULT in calculating raitio for doping ? 


I want to replace Ca atoms in my structure file by Mg with of 25% doping. In structure file (below), for second atom Ca2 the MULT is 2. Total mentioned atoms are 2 but total positions are 3. In supercell structure (pasted just under first structure file) the total mentioned atoms are 6 but total Positions are 9 for Ca atoms. My question is that If we replace Ca atom having MULT 2 then will it be counted as replacement of 2 atoms or 1 ? Kindly through some light on ''number of equivalent atoms of this kind''


Thanks a bunch
Adam Bakheet




Ca3                                                                             
R                            5166_R-3m            
             RELA
  9.918609  9.918609 35.287815 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ca1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z:  20.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.20315006 Y=0.20315006 Z=0.20315006
          MULT= 2          ISPLIT= 4
      -2: X=0.79684994 Y=0.79684994 Z=0.79684994
Ca2        NPT=  781  R0=0.00005000 RMT=    2.0000   Z:  20.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.40532944 Y=0.40532944 Z=0.40532944



Structure File after 1*1*1 supercell fomation



Ca3                                                                             
H   LATTICE,NONEQUIV. ATOMS 15     
MODE OF CALC=RELA unit=    
  9.918609  9.918609 35.287815 90.000000 90.000000120.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ca         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.33333333 Y=0.66666667 Z=0.66666667
          MULT= 1          ISPLIT= 4
Ca         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.66666667 Y=0.33333333 Z=0.33333333
          MULT= 1          ISPLIT= 4
Ca         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.00000000 Y=0.00000000 Z=0.20315006
          MULT= 2          ISPLIT= 4
ATOM   4: X=0.00000000 Y=0.00000000 Z=0.79684994
Ca         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.33333333 Y=0.66666667 Z=0.86981673
          MULT= 2          ISPLIT= 4
ATOM   5: X=0.33333333 Y=0.66666667 Z=0.46351661
Ca         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   6: X=0.66666667 Y=0.33333333 Z=0.53648339
          MULT= 2          ISPLIT= 4
ATOM   6: X=0.66666667 Y=0.33333333 Z=0.13018327
Ca         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 20.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   7: X=0.00000000 Y=0.00000000 Z=0.40532944
          MULT= 2          ISPLIT= 4
ATOM   7: X=0.00000000 Y=0.00000000 Z=0.59467056
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