[Wien] A confusion related to MULT ?

[tran at theochem.tuwien.ac.at]

Hi,

Yes, you have to consider all positions in the unit cell.
It is not clear from your struct files how many atoms 
there are overall (you do not show the complete files), but
in your first struct file, I can see that there are at least
4 atoms (ATOM 2 consists of 2 equivalent atoms).

F. Tran

On Wed, 16 Jul 2014, Adam Bakheet wrote:

> 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
> 
> 
>