The ABINIT Users Mailing List ( CLOSED )

[Michel Cote <Michel.Cote@umontreal.ca>]

Dear Ghara,

Abinit is very sensitive to determine the Bravais lattice. Your acell  
vectors are slightly unequal and this is why Abinit found it to be  
orthorhombic. If you want to get a cubic cell, make sure are acell  
vectors are absolutely equals.

I notice that you have set optcell=0. This will not relax the acell  
parameters. If you want a full structural relaxation, use optcell=2.

You should also use the latest stable version 5.4.4.

Michel

Le 08-04-23 à 08:33, ghada ameereh a écrit :

> Dear abinitor:
> i want to study the stability of NiSi structure.
> in the first step i used the coordinates of B20
> structure then i made a full relaxation .in the out
> put file i got an orthorhombic structure with a=b=c
> ,which doesn't represent the true  orthorhombic
> structure of different lattice parameters.i used the
> version 4.6.3.please find the attached input and
> output.  i used Pspnc pseudopotential .
>
> thank you.
>
>
>       
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_____________________________________
Michel Cote
Departement de physique
Universite de Montreal
email: Michel.Cote@umontreal.ca
web: http://www.phys.umontreal.ca/~michel_cote