faq:hfx_eps_warning
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faq:hfx_eps_warning [2016/01/22 11:51] – created ltong | faq:hfx_eps_warning [2023/09/25 19:27] – oschuett | ||
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- | ====== I received a warning message about the Kohn Sham matrix not 100% occupied when doing Hartree-Fock calculations, | + | ====== I received a warning message about the Kohn Sham matrix not 100% occupied when doing Hartree-Fock |
+ | |||
+ | <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, | ||
< | < | ||
- | The Kohn Sham matrix is not 100% occupied. This may result in uncorrect | + | The Kohn Sham matrix is not 100% occupied. |
+ | This may result in incorrect | ||
+ | Setting MIN_PAIR_LIST_RADIUS | ||
+ | ensures a fully occupied KS matrix. | ||
</ | </ | ||
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===== What is the EPS_FILTER_MATRIX ===== | ===== What is the EPS_FILTER_MATRIX ===== | ||
- | On top of KS matrix having sparse pattern of the overlap matrix, if '' | + | On top of KS matrix having sparse pattern of the overlap matrix, if '' |
The default value of '' | The default value of '' | ||
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If '' | If '' | ||
- | As usual with screening, the typical error you make is on the order of EPS, except the case when the calculation | + | As usual with screening, the typical error you make is on the order of EPS, except the case when the calculation |
The warning message is therefore more for the case when the calculation becomes unstable due to the forced screening of the HF exchange. So if your calculation is unstable, and if you see this warning message, then '' | The warning message is therefore more for the case when the calculation becomes unstable due to the forced screening of the HF exchange. So if your calculation is unstable, and if you see this warning message, then '' | ||
Note that by decreasing '' | Note that by decreasing '' |
faq/hfx_eps_warning.txt · Last modified: 2023/09/26 12:50 by bsertcan