The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Hello,

thank you very much for your helpful comments.

Kris Andersen wrote:
> For other isolated atoms, I have found it is necessary to lower the  
> symmetry of the supercell. For example, use
>
>     rprim  1 0 0 0 1 0 0 0 1.1
>
> or even lower symmetry. This breaks degeneracies and allows the atom  to 
> converge to a ground state with a higher spin moment. That said, I  
> haven't done a d10 atom like Ni, where you expect a ground state with  
> no spin moment, so this may not be the problem in your case.
>
> Also, I'm not sure why you are including the symmetry operations  
> explicitly in the input file (nsym, symrel, and tnons) instead of  
> letting Abinit find them?

I thought that the symmetry operations would enforce the low symmetry to 
the system.

By the way, don't you think the parameters such as diemac, diemix or occ 
even iscf have the certain effect on the convergence in the case of 
isolated atoms?

Best regards,
Chol-Jun
--
Chol-Jun Yu
Computational Materials Engineering (CME)
Center for Computational Engineering Science (CCES)
Institute of Mineral Engineering (GHI)
RWTH Aachen University
Mauerstr. 5, D52064 Aachen

email: yucj@ghi.rwth-aachen.de
phone: 49-0241-80-94989