faq:hfx_eps_warning
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
faq:hfx_eps_warning [2023/09/25 15:52] – bsertcan | faq:hfx_eps_warning [2023/09/26 12:50] (current) – old revision restored (2023/09/25 19:27) bsertcan | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== 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> | + | <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, | ||
Line 8: | Line 8: | ||
The Kohn Sham matrix is not 100% occupied. | The Kohn Sham matrix is not 100% occupied. | ||
This may result in incorrect Hartree-Fock results. | This may result in incorrect Hartree-Fock results. | ||
- | Setting | + | Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section |
ensures a fully occupied KS matrix. | ensures a fully occupied KS matrix. | ||
</ | </ |
faq/hfx_eps_warning.1695657170.txt.gz · Last modified: 2023/09/25 15:52 by bsertcan