Introduction
This page enlists the result of a test for all available functionals in the libxc library. The test is performed on a simple example for bcc iron. These results should give an idea of what functional is expected to work. Some of the functionals are more stable than others. Here, the fact that a functional is listed as not working does not mean that it could not give reasonable results for other compounds.
- Legend
| stable combination |
| combination not working yet |
| currently unphysical result |
| ground-state does not converge |
Reference: http://exciting-code.org/libxc
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