The ABINIT Users Mailing List ( CLOSED )

[Jedo <jedokim@umich.edu>]

Hi all,

I have been calculating the band structure of Si using the tutorials so, 
I used the structure inputs as:

#Definition of the unit cell
acell 3*10.217         # This is equivalent to   10.217 10.217 10.217
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
      0.5  0.0  0.5  
      0.5  0.5  0.0

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 14          # The keyword "znucl" refers to the atomic number of the
                 # possible type(s) of atom. The pseudopotential(s)
                 # mentioned in the "files" file must correspond
                 # to the type(s) of atom. Here, the only type is Silicon.
                       

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Silicon.
xred              # This keyword indicate that the location of the atoms
                 # will follow, one triplet of number for each atom
  0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
  1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.

Now if I were to do, for example, 2*2*2 cluster with one dopant inside, 
how would I able to do this? I assume rprim needs to be changed.
Thanks for your help!



Jedo


--
================================
Jedo Kim, 
Heat Transfer Physics Laboratory
2350 Hayward, 2186 GG Brown Bldg.
University of Michigan, Ann Arbor, MI 48109-2143
Email: jedokim@umich.edu, jdzbox@hotmail.com
Tel: 734-764-3487 (o);  734-276-8370 (cell)
================================