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[Jedo <jedokim@umich.edu>]

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)
================================