[Pw_forum] Wyckoff Positions in diamond

[Manu Hegde]

please look at crystallography server, your wykoff site 8a can generate
only two atomic positions or coordinates (in FCC). In simple cubic form it
can generate 8 atoms.

hope it helps.

On Sat, Jul 2, 2016 at 3:08 AM, Lorenzo Donà <lorechimica91 at hotmail.it>
wrote:

> Good morning to everyone.
> I have some problem with Wyckoff Positions…..
> this is my input but in the output i found only 2 atoms and not 8…..
> Someone can tell me where i make a mistake??
> &control
>     pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo'
>     verbosity= high,
> /
>  &system
>     a= 3.56679, space_group = 227,
>     nat=  1, ntyp= 1,
>     ecutwfc =15.0,
> /
>  &electrons
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
> C 12.010 C.pbe-van_ak.UPF
> ATOMIC_POSITIONS crystal_sg
> C 8a
> K_POINTS automatic
> 4 4 4 0 0 0
>
> Thanks a lot
> lorenzo
>
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