The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>]

Forum answer:
http://forum.abinit.org/viewtopic.php?f=9&t=127

On Wed, Mar 10, 2010 at 3:34 AM, Jedo <jedokim@umich.edu> wrote:
> Hi there,
>
> I'm trying to plot the e-band structure of 2*2*2 silicon cell and confirm
> that it is the same as the primitive cell. However, I am not getting the
> same thing. Can anyone help me to find what I'm doing wrong?
> I made the lattice constant twice as big, left the rprim the same, and put
> 16 atoms in the cell.
> For k points, I reduced the k point fractional coordinates by 1/2 as shown
> below.
> Is this how you plot it? or am I doing something totally wrong?
> Thanks for the help!!
>
>
>
> kptbounds2  0.25  0.0  0.0 # L point
>            0.0  0.0  0.0 # Gamma point
>            0.0  0.25  0.25 # X point
>            0.5  0.5  0.5 # Gamma point in another cell.
> tolwfr2  1.0d-20
> enunit2  1             # Will output the eigenenergies in eV
>
>
> #Definition of the unit cell
> acell 3*20.434        # 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 16           # There are two atoms
> typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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     0.5   0
> 0     0     0.5
> 0.5   0     0
> 0.125 0.125 0.125
> 0.125 0.625 0.125
> 0.125 0.125 0.625
> 0.5   0.5   0
> 0.5   0     0.5
> 0     0.5   0.5
> 0.625 0.125 0.625
> 0.625 0.625 0.125
> 0.625 0.125 0.125
> 0.5   0.5   0.5
> 0.125 0.625 0.625
> 0.625 0.625 0.625
>
>
> --
> ================================
> 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. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
          matthieu.jean.verstraete@gmail.com