[Wien] slabs and cluster

[Yuan Xu Wang]

Dear Stefaan Cottenier,

If I want to calculate cluster or slab of BaTiO3, how I should make a slab(or cluster) struct file from the struc file of crystal BaTiO3? From supercell program, I should how to set parameter(repeat atoms in x,y,z direction? what  should the value of vavuum? )
The mannual of supercell program is too simple.

Below is structure parameter of crystal BaTiO3

Title                                                                          
P   LATTICE,NONEQUIV.ATOMS:  4 99 P4mm                                         
MODE OF CALC=RELA unit=ang                                                     
  7.369935  7.369935  7.577805 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ba1        NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 56.0                   
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=0.52000000
          MULT= 1          ISPLIT=-2
Ti1        NPT=  781  R0=0.00005000 RMT=    1.7000   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=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
O 1        NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
      -4: X=0.00000000 Y=0.50000000 Z=0.50000000
O 2        NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      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
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       4
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       5
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       6
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       7
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       8

	

======= 2003-09-16 12:32:00 =======

>> I want to know if wien2k code can perform calculation on slabs or cluster.
>
>Yes.
>
>> Another, If I want to calculate surface a crystal or slabs, how should I
>do?
>
>Make a case.struct that contains the desired vacuum (in one dimension for a
>slab, in 3 dimensions for a cluster). Do it either manually or -- for some
>types of lattices -- assisted by the supercell program.
>
>Stefaan
>
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>Wien at zeus.theochem.tuwien.ac.at
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