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[Jedo <jedokim@umich.edu>]

Thanks Matthieu,
It was a lot of help. One more quick question. If the bands from the 
neighboring supercell is folded back in, is there any way to distinguish 
theses two "types" of bands?
Thanks!


Jedo




On 3/15/2010 8:09 PM, matthieu verstraete wrote:
> 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)
> > ================================
> >
> >
> >      
>
>
>    

--
================================
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)
================================