faq:hfx_eps_warning
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faq:hfx_eps_warning [2016/01/22 11:55] – [I received a warning message about the Kohn Sham matrix not 100% occupied when doing Hartree-Fock calculations, what is going on, and what should I do?] ltong | faq:hfx_eps_warning [2016/01/22 12:45] – [What should I do when I see this warning message] ltong | ||
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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