Hi Abinit users,
All the time when i use this structure and this atomic positions Abinit poster an error message (look below).
Thank you for your help
Mab
----------------------------
natom 2
ntypat 2
znucl 8 29
typat 1 2
acell 8.0 8.0 30.0
spgroup 166
spgaxor 1
spgorig 1
brvltt 7
angdeg 90 90 120
xred
0.0 0.0 0.0
0.0 0.0 1/4
------------------------------
chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 3 .
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.
ABINIT
Problem with space group 166 (R-3m)
Moderator: bguster
Re: Problem with space group 166 (R-3m)
Try brvltt -1 and let abinit find the primitive cell (I think you've input the conventional, hexagonal cell).
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Re: Problem with space group 166 (R-3m)
It s ok, Thank you
Mab
Mab