The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

Just look at the rprim, it also has change accordingly. I bet
it was initially defined to 0.5 and at the end it is of the order
of 0.7, which compensantes the acell value and everything is fine
again...

regards

-aldo.

> Dear all
>
> this is an example of cell relaxation for Si, very similar to the example
> provided with the ABINIT tutorial, but changing the option optcell, from 1
> to 2.  There is an output variable which changes "meaning" from the
> very beginning, ie, "acell" is originally defined in the input file as
> the fcc conventional cube side, whilst, if you look at the output file
> (both included), the result of the cell relaxation outputs at the very
> end "acell" as a*sqrt(2)/2!!!!, and also starting from the first SCF
> output total energy
> and stress.
> This is not the case for the 10.18 bohr cell size example of Si cell
> relaxation
> provided with the tutorial (t34.in), which, employing optcell 1,
> consistently relaxes and outputs "acell" as the conventional lattice
> parameter (using a "lenghts" output variable for sqrt(2)/2))
>
> will you please confirm that this is the expected behaviour, just to
> avoid confusion.
>
> regards
>
> Manuel Perez Jigato
> KU Leuven
>
> PS version 5.4.4
>
>
> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>
>


---------------------------------------------------
Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938
email: aromero@qro.cinvestav.mx
       aldorome@gmail.com
www: qro.cinvestav.mx/~aromero