[Wien] How to creat the structure of GaAs clusters

[Oleg Rubel]

1. Create zinc blende 2-atom basis cell using 'StructGen' in w2web:

     Lattice type: F
     Lattice parameters: ~10.61 bohr (if you use LDA)
     Ga at x=y=z=0
     As at x=y=z=1/4

2. Use supercell-programm to create supercells of the size you need. For 
instance, if you want to have 1x1x2 supercell (2x8 = 16 atoms)

     marc-hn:~/wien_work/GaAs2_mpi> supercell
     Program generates supercell from a WIEN struct file.

     Filename of struct file:
     GaAs2_mpi.struct

     Number of cells in x direction:
     2
     Number of cells in y direction:
     1
     Number of cells in z direction:
     1
     Optional shift all atoms by the same amount (fractional coordinates).
     Please enter x shift:
     0
     Please enter y shift:
     0
     Please enter z shift:
     0

     Current structure has lattice type F
     Target lattice type will be P

     Add vacuum in x-direction for surface-slab [bohr]:
     0
     Add vacuum in y-direction for surface-slab [bohr]:
     0
     Add vacuum in z-direction for surface slab [bohr]:
     0

     Supercell generated sucessfully.
     Stored in struct file: GaAs2_mpi_super.struct

3. Edit *super.struct according your needs


Oleg Rubel

===========================
Faculty of Physics
Philipps University Marburg

On Fri, 18 Apr 2008, muniroh wrote:

> Dear all Wien users...
>
> I want to calculate GaAs clusters (n = 2 - 10 atoms)..for examples Ga2As3, Ga3As3 and others....But I don't know how to create its structure...
>
> Can anyone help me to create the structure of GaAs clusters in wien....
>
> Thanks in advance and best wishes
> Zira
>
>
> ---------------------------------
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