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["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

Increase acell by two and increase the number of atoms in the "unit cell" by
changing accordingly the reduced positions.


-> 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)
-> ================================
->


-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero