Problem with space group

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DAHAME
Posts: 9
Joined: Sat May 09, 2015 12:52 pm

Problem with space group

Post by DAHAME » 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

Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: Problem with space group

Post by Jordan » Mon May 18, 2015 11:07 am

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

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