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rotational invariance in single atom

Posted: Mon Feb 14, 2011 9:58 pm
by zhouf
Hi,

I have a question regarding numerical accuracy of vasp with broken symmetry ground state of an open-shell, magnetic atom or ion. If initial occupancy of different, physically degenerate orbitals (e.g. with either x^2 or z^2 initially occupied) are specified, the calculated energy should be the same. However, vasp gave me energy differences of a few up to 20 meV. How can I improve the numerical accuracy? I tried ADDGRID=.TRUE. and PREC=Accurate but the difference remains.

Thanks,
Fei

Re: rotational invariance in single atom

Posted: Wed Sep 11, 2024 2:35 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP