[Wien] Supercell calculations

[Gerardo Soto]

On 3/3/2013 9:58 PM, AJAY SINGH VERMA wrote:
> hello all,
> can any one tell me how to use supercell calculations for bulk.
> I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 
> supercell, the super.struct contains 16 atoms..How??not understanding
> Moreover, I had to make changes in it..Let one Zn is replaced by 
> Indium..The calculation proceeds in a strange way..calculations give 
> struct file in between init_lapw.. which shows one atom number less 
> than the atoms in the supercell.struct
> 1)Is that net considering Indium ?
> 2)If i had to change the name of the file to ZnSIn after doping one 
> Indium atom?
>
> Please help..I am not been able to do calculations..moreover i dont 
> get a proper tutorial for this?
> waiting for the response
> Ajay
>
>
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The supercell can not be the best approach. Try to lower the symmetry of 
the unit cell.
If you use the P-42m (111) space group is possible to make composition 
variations as Zn4S4, Zn3InS4, Zn2In2S4, Zn1In3S4, In4S4.
Use the above .struct template to generate your alloys. Substitute Zn by 
In in the nonequivalent atoms.
The Wien2k will try to revert to the original symmetry when you use the 
Zn4S4 and In4S4 compositions! Do not accept.
Gerardo

ZnS_111
P   LATTICE,NONEQUIV.ATOMS: 4111_P-42m
MODE OF CALC=RELA unit=ang
  10.100590 10.100590 10.100590 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT=-2
ZnZn1      NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 30.0
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=0.50000000 Z=0.00000000
           MULT= 1          ISPLIT=-2
ZnZn2      NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 30.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.50000000
           MULT= 2          ISPLIT= 8
       -3: X=0.00000000 Y=0.50000000 Z=0.50000000
ZnZn3      NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 30.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.25000000 Z=0.25000000
           MULT= 4          ISPLIT= 8
       -4: X=0.25000000 Y=0.75000000 Z=0.75000000
       -4: X=0.75000000 Y=0.75000000 Z=0.25000000
       -4: X=0.75000000 Y=0.25000000 Z=0.75000000
S S1       NPT=  781  R0=0.00010000 RMT=    2.0400   Z: 16.0
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                      0.0000000-0.7071068 0.7071068
                     -1.0000000 0.0000000 0.0000000
    8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
  0-1 0 0.00000000
  0 0 1 0.00000000
        1
-1 0 0 0.00000000
  0 1 0 0.00000000
  0 0-1 0.00000000
        2
  0-1 0 0.00000000
-1 0 0 0.00000000
  0 0 1 0.00000000
        3
  0 1 0 0.00000000
-1 0 0 0.00000000
  0 0-1 0.00000000
        4
  0-1 0 0.00000000
  1 0 0 0.00000000
  0 0-1 0.00000000
        5
  0 1 0 0.00000000
  1 0 0 0.00000000
  0 0 1 0.00000000
        6
  1 0 0 0.00000000
  0-1 0 0.00000000
  0 0-1 0.00000000
        7
  1 0 0 0.00000000
  0 1 0 0.00000000
  0 0 1 0.00000000
        8

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