The ABINIT Users Mailing List ( CLOSED )

[Gian-Marco Rignanese <rignanese@pcpm.ucl.ac.be>]

Dear Ste[jem

> The job crashes as follows:
> 
> gensymspgr : WARNING -
>    The assigned brvltt        4 is not equal
>    to the input value        6
>    Assume experienced user. Execution will continue.
>    the choosen orientation corresponds to:  acb
> 
> chkprimit : ERROR -
>    According to the symmetry finder, the unit cell is
>    NOT primitive. The multiplicity is  2 .
>    The use of non-primitive unit cells is allowed
>    only when the input variable chkprim is 0.
>    Action : either change your unit cell (rprim or angdeg),
>    or set chkprim to 0.
> 
> leave_new : decision taken to exit ...
> STOP 1

You can see that there is an ERROR and WARNING... You focused on the WARNING 
not on the ERROR!

Just put "chkprim 0" in your input file... The program will generate the 
conventional unit cell for that 
space group. This cell has a multiplicity of 2. Now, if you reallywant the 
primitive cell, you need to 
introduce all the atomic positions by hand and change the description of the 
cell accordingly (acell and 
rprim). My guess (since you only provided a part of the input file) is that 
your input (acell and rprim) 
corresponds to the conventional cell, otherwise ABINIT would have complained 
even more...

Finally, regarding the WARNING, for group 63, the bravais lattice is somewhat 
arbitrary depending on 
the choice of the origin and the orientation of the cell. The ABINIT space 
groups table is intended for 
the cases where you specify the atomic positions by hand (you choose the 
origin and the orientation 
and the code finds them). When you decide to work with spgroup, the origin 
and the orientation are 
defined by default. Hence, you should not use (spgaxor, spgorig, brvltt).

I hope this helps...

Best regards,

Gian-Marco.

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