The ABINIT Users Mailing List ( CLOSED )

[Manuel Pérez Jigato <Manuel.PerezJigato@fys.kuleuven.be>]

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

Attachment: t34.in
Description: Binary data

Attachment: t34.out
Description: Binary data