It looks like by enforcing symmetry you are generating a lot more atoms then you have in the system.
1. Did you enforce symmetry with the unique atoms only? If so, they are probably not properly aligned with the symmetry axes.
2. By default NWChem will try and detect the proper symmetry of the molecule. Hence if you specify all atoms in the systems you do not have to enforce symmetry. If you believe the symmetry is higher than what NWChem finds, it might mean that the coordinates are far enough away from the perfect symmetry positions to find the right symmetry. You can specify a somewhat looser tolerance with autosym (see http://nwchemgit.github.io/index.php/Release61:Geometry) to find the higher symmetry.
Bert
Quote:Bockisch May 16th 5:39 pmI am trying to run a calculation for boron subpthalocyanine chloride, and when I enforce symmetry, autoz starts generating hundreds of bonds to all the atoms. How do I stop it from doing this? The geometry appears to be symmetric, so I am not sure this happens. Any help would be greatly appreciated.
Thanks in advance,
Christa |