I have a tetragonal structure with a single atom in (0,0,0) and Acell (4 4 6). My space group is (I4-2D) (N° 122).
I used rprim, acell and scalecart as indicated in the site of abinit.
rprim 4 0 0 acell 3*1 scalecart 3*1 Chksymbreak 0
0 4 0
2 2 6
The problem is that abinit does not recognize the space group, it shows me
space group P-1 (# 2) Bravais ap (peimitve triclinic).
It should be noted that my group space generates another atom at (0, 0.5, 0.75)
it is for this that I used
natom 2
xred 0 0 0
0 0.5 0.75
If someone can help me I will be very grateful and thank you in advance
Problem with space group
Moderator: bguster
Re: Problem with space group
Abinit by default does not generate the symmetric atoms. It finds the symmetries using all the atoms in the unit cell.
So if you want to use the space group, you should have a look at spgroup
Or provide the full unit cell.
Cheers
Jordan
So if you want to use the space group, you should have a look at spgroup
Or provide the full unit cell.
Cheers
Jordan