faq:hfx_eps_warning
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faq:hfx_eps_warning [2016/01/22 12:45] – [What should I do when I see this warning message] ltong | faq:hfx_eps_warning [2023/09/26 12:50] (current) – old revision restored (2023/09/25 19:27) bsertcan | ||
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====== I received a warning message about the Kohn Sham matrix not 100% occupied when doing Hartree-Fock or hybrid calculations, | ====== I received a warning message about the Kohn Sham matrix not 100% occupied when doing Hartree-Fock or hybrid calculations, | ||
+ | |||
+ | <note important> | ||
When you do a calculation that involves the calculation of the Hartree-Fock exchange (e.g. calculations with hybrid functionals, | When you do a calculation that involves the calculation of the Hartree-Fock exchange (e.g. calculations with hybrid functionals, | ||
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< | < | ||
The Kohn Sham matrix is not 100% occupied. | The Kohn Sham matrix is not 100% occupied. | ||
- | This may result in uncorrect | + | This may result in incorrect |
- | Try to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX | + | Setting MIN_PAIR_LIST_RADIUS |
- | in the QS section. | + | ensures a fully occupied KS matrix. |
</ | </ | ||
faq/hfx_eps_warning.1453466713.txt.gz · Last modified: 2020/08/21 10:15 (external edit)