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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

I suppose that the following input is almost of the kind you want.


acell  3*7.50559090E+00  # Lattice parameters of bulk aluminum

rprim  0.5 -0.5  0.0
      0.5  0.5  0.0
      0.0  0.0  12.5
natom 13
nband 28

#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                 # into account the symmetry
ngkpt  4 4 1

nshiftk 2
shiftk  0.5 0.0 0.0
       0.0 0.5 0.0

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 13          # 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 Aluminum

#Definition of the atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1    # All possible atoms are type 1.
xcart
  3*0.0             # Triplet giving the CARTESIAN coordinates of atom 1.
  0.0  2*3.75279545 # Triplet giving the CARTESIAN coordinates of atom 2.
  2*0.0  7.5055909  # Triplet giving the CARTESIAN coordinates of atom 3.
  0.0  3.75279545  11.25838635 # Triplet giving the CARTESIAN
coordinates of atom 4.
  2*0.0 15.0111818  # Triplet giving the CARTESIAN coordinates of atom 5.
  0.0  3.75279545  18.76397725 # Triplet giving the CARTESIAN
coordinates of atom 6.
  2*0.0 22.5167727  # Triplet giving the CARTESIAN coordinates of atom 7.
  0.0  3.75279545 26.26956815 # Triplet giving the CARTESIAN
coordinates of atom 8.
  2*0.0  30.0223636 # Triplet giving the CARTESIAN coordinates of atom 9.
  0.0  3.75279545  33.77515905 # Triplet giving the CARTESIAN
coordinates of atom 10.
  2*0.0 37.5279545  # Triplet giving the CARTESIAN coordinates of atom 11.
  0.0  3.75279545  41.28074995 # Triplet giving the CARTESIAN
coordinates of atom 12.
  2*0.0 45.0335454  # Triplet giving the CARTESIAN coordinates of atom 13.

On 6/27/06, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
> There is many options. One of them is to replace your
> 1 1 1 vector in rprim by n n n
> then to have 3*n atoms. Each  pack  of three atoms must be shifted by
> 1/n from the previous one.
> The third coordinate of the first pack must be simply divided by n.
>
> You can also use cartesian coordinates (xcart)  this will allow you to
> change your  cell size or geometry without moving atoms.
>
>
>
>
>
> On 6/27/06, James Johns <jej7x@xenon.cchem.berkeley.edu> wrote:
> > ok, so that works for the bulk crystal, but now I want to expand it
> > along the 111 direction so that I have vacuum, metal, vacuum.  This point
> > at 1/3 2/3 2/3 is not on the 111 surface right?  How then do I extend my
> > rpim?
> >
> > On Mon, 26 Jun 2006, Anglade Pierre-Matthieu wrote:
> >
> > > Hi,
> > >
> > > I might mistake but try (1/3, 2/3, 2/3) as your third atom
> > > coordinates. This is eqivalent to the atom in (0.5 1 0.5) in the cubic
> > > cell.
> > >
> > > reagrds
> > >
> > > PMA
> > >
> > > On 6/25/06, jej7x@xenon.cchem.berkeley.edu
> > > <jej7x@xenon.cchem.berkeley.edu> wrote:
> > >> Hi, I'm pretty new to abinit, and I'm trying to look at the 111 surface 
> of
> > >> Ag.  To do that, I'm trying to follow my way through the
> > >> tutorials, and so I'm starting with tutorial #4, and adapting that to the
> > >> 111 surface.  As a first step, I tried adjusting rprim so that
> > >> one of my axes will be along the 111 direction, and the other 2 would 
> stay
> > >> in the 111 plane.  So I created the following input file.  When
> > >> I use this, everything converges with no warnings, but the ions end up at
> > >> the following coordinates
> > >> xred
> > >> 0.0 0.0 -.036307
> > >> 2/3 1/3 0.277767859
> > >> 0.0  1.0 5.91873013
> > >> These changes are on the order of -.2 to -.4 bohr in the 111 direction
> > >>
> > >>
> > >> However, if I change my  coordinates back to the typical fcc lattice
> > >> (rprim = 0.5 0.5 0
> > >>          0.5 0.0 0.5
> > >>           0.0 0.5 0.5
> > >> natom 1
> > >> xred 0.0 0.0 0.0)
> > >> I get no ion movement, and it says that at MD/Broyden step 0, all 
> gradients
> > >> converged.   It also gives no xred, xcart, or xangst in the
> > >> output file (I assume b/c they didn't change). Did I just redefine the 
> FCC
> > >> crystal using a poor (or even plain outright wrong) basis?
> > >> Help would be awesome.
> > >> --James
> > >>
> > >> 
> --------------------------------------------------------------------------
> > >> #Bulk Aluminum FCC crystal (I hope)
> > >>
> > >> occopt 4
> > >> tsmear 0.04
> > >> nband 8
> > >> kptopt 1
> > >> ngkpt 6 6 6
> > >> nshiftk 1
> > >> shiftk 0.5 0.5 0.5
> > >>
> > >>
> > >>  #Definition of the unit cell
> > >> acell 3*7.50559090E+00   # Lattice parameters of bulk aluminum
> > >> rprim  0.5 0.0  -0.5     # These values will define a cell with three
> > >> atoms,
> > >>        -0.5  0.5  0.0     # non-primitive, with a different orientation
> > >>        1.0  1.0  1.0     # than the primitive cell.
> > >> chkprim 0
> > >> ntypat 1
> > >> znucl 13
> > >>
> > >> #Definition of the atoms
> > >> natom 3
> > >> typat 3*1
> > >> xred 0.0 0.0 0.0
> > >>       2/3 1/3 1/3
> > >>      0.0   1.0 0.5
> > >>
> > >> #Convergence Criteria
> > >> ionmov 2
> > >> tolmfx 1d-4
> > >> ntime 15
> > >> getwfk  -1
> > >> nstep 10
> > >> toldfe 1d-6
> > >>
> > >> 
> -------------------------------------------------------------------------------
> > >>
> > >>
> > >
> > >
> > >
> >
>
>
> --
> Pierre-Matthieu Anglade


--
Pierre-Matthieu Anglade