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 > > > --------------------------------- > Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it > now.