ABINIT Discussion Forums

Dear Abinit users

Please let me know how to overcome my difficulty:
I got the atom positions (Wykoff) from Phys.Rev.B 85, 144120(2012) and then using this url: http://www.cryst.ehu.es/cryst/visualize.html I got its cif file.
The I used software Mercury to get the atom positions to prepare my input file. I think I have followed a standard procedure but I get the following error:
chkinp: ERROR -
Atoms number 5 and 6 are located at the same point of the unit cell
(periodic images are taken into account).
Action: change the coordinate of one of these atoms in the input file.

Now I don't know hoe to modify the atom coordinates.I've attached the input file.
Any help is appreciated.
Best regards,
Payam Norouzzadeh

Dear Payam Norouzzadeh:

I'm not sure what is wrong with your input file, but I think it would be easier for you to use ABINIT's symmetry builder instead of using Mercury to get the atom positions.

For example:
brvlatt -1 !Abinit will convert your input to a primitive unit cell
spgroup 221
acell 5.0 5.0 5.0 Angstrom
angdeg 90 90 90
ntypat 3
typat 1 2 3
xred
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.0 0.5

Hope that helps,
Kale