[Pw_forum] CELLDM and atomic positions

[mutombo]

Hi Cristian,
CELLDM (1) is obtained by converting 5.43 Ang into atomic
units.(1AU=0.529177249 Ang). So for Germanium you have to divide 5.65 by
0.529177249. This gives you:10.67695....
Cheers,
                                       Pingo

Cristian Rivas wrote:

> Gentlemen:
>
> In example #1 the CELLDM value is 10.20 and the atomic positions are
> 0.00,0.00,0.00 and 0.25,0.25,0.25 for the silicon simulation.  How is the
> lattice constant of 5.43 Ang. obtained for this bulk silicon
> simulation.  In other words, if I would like to simulate something else
> (say germanium), what kind of values do I have to enter in order to
> specify the correct lattice constant (for example, 5.65 Ang. for
> germanium).
>
> Cristian
>
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