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

Hi,

It looks correct for the largest volumes. For the lower volumes
(8x8x8) it will yield unprecise results since you have a single
k-point.

It may be useful to :
- instead of a simple cubic arrangement you could use a FCC one. For
the same cell volume you may get larger smallest interatomic distance.
- use ecutsm to avoid any jaggy pattern due to plane waves cutoff in
your E(V) curve.
(- print the wave functions at the end of every calculation and
restart from already computed wave functions.)
(- remove iprcel wich will not be very helpful in your case)
- use a larger value for npulayit if convergence  is difficult.

regards

PMA



On Sun, May 3, 2009 at 10:49 AM, florine bonald
<florine.bonald@gmail.com> wrote:
> Hi,
>
> I have worked on ZnS nano structures. For the bulk, I have calculated the
> optimization with ecut 35 Hartree with following the convergency tests. For
> calculating the cohesive energy, I have arranged the following input file to
> calculate the energy of the single atom "Zn" atom, but I can not run it due
> to lack of memory!!! I would like to know if the following input is suitable
> for calculating single "Zn" atom energy:
>
> # Zn isolated atom
>
>  ndtset 12
>
> # Definition of the unit cell and ecut
>
>  acell: 8 8 8  acell+ 2 2 2
>  ecut 35
>
>
> # Get the total energy of the isolated atom
>    natom  1
>   nsppol  2
>   occopt  7
>    nband  12
>   toldfe  1.0d-6
>    xcart  0.0 0.0 0.0
>   tsmear  0.0005
>
> #Definition of the atom types
> ntypat 1
> znucl 30
>
> #Definition of the atoms
> typat 1
>
> #Definition of the k-point grid
> nkpt 1
>
> #Definition of the SCF procedure
> nstep 1000
> iprcel 45
>
> mkmem 0
>
> Regards,
> Florin
>



-- 
Pierre-Matthieu Anglade