Problem with coordinates

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
Serge
Posts: 25
Joined: Wed Apr 24, 2013 5:48 am

Problem with coordinates

Post by Serge » Thu Jun 13, 2013 6:41 am

Hello.

On running Abinit I receive the following message:
chkinp.F90:2753:ERROR
Atoms number 2 and 3 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.

But I assure you they aren't at the same point of the unit cell,
0.0000000000 0.0000000000 0.0000000000
4.1663123000 -2.2729624000 0.0000000000
4.1663123000 2.2729624000 0.0000000000


The following coordinates don't cause any problems:
0.0000 0.0000 0.0000
4.1663 -2.2729 0.0000
4.1663 2.2729 0.0000


What's wrong I don't know...

If who knows what is the matter, please, prompt.

Thanks!

Serge.

Locked