[Wien] to change an atom in the unit cell

[Elias Assmann]

On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote:
> atom, (below is the .struct file), for creating the 2 vacancies i
> replaced MULT= 2   by MULT= 1 and removed the 7th line (ATOM  -1:X=
> 0.00000000 Y=0.50000000 Z=0.25000000)

That should work, but the ‘struct’ is a fixed-format file, so you have 
to be really careful not to mess it up (try “overwrite” mode in your 
favorite editor).

HTH,

	Elias


> cugas2
> B   LATTICE,NONEQUIV.ATOMS:  3122_I-42d
> MODE OF CALC=RELA unit=ang
> 10.027836 10.027836 19.840242 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
> ATOM  -1:X= 0.00000000 Y=0.50000000 Z=0.25000000
> Cu         NPT=  781  R0=0.00005000 RMT=    2.2000   Z: 29.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.00000000 Y=0.00000000 Z=0.50000000
>            MULT= 2          ISPLIT= 8
> ATOM   2:X= 0.00000000 Y=0.50000000 Z=0.75000000
> Ga         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>                       0.0000000 0.0000000 0.0000000
>                       0.0000000 0.0000000 0.0000000
> ATOM   3: X=0.25540025 Y=0.25000000 Z=0.12500000
>            MULT= 4          ISPLIT= 8
> ATOM   3:X= 0.25000000 Y=0.74459975 Z=0.87500000
> ATOM   3:X= 0.74459975 Y=0.75000000 Z=0.12500000
> ATOM   3:X= 0.75000000 Y=0.25540025 Z=0.87500000
> S          NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 16.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>                       0.0000000 0.0000000 0.0000000
>                       0.0000000 0.0000000 0.0000000
>     0      NUMBER OF SYMMETRY OPERATIONS