Problem with space group
Posted: Mon May 18, 2015 9:37 am
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
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