<p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 0.5rem 0px; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">Dear CP2K community,<p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 1rem 0px 0.5rem; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">I’m a new user of CP2K and I’m currently working on a geometry relaxation of a metal-organic framework (MOF) adsorbed on protonated graphitic carbon nitride (H⁺/g-C₃N₄). Although the total system is neutral, several hydrogen atoms are formally H⁺, and I’ve used CDFT to constrain the charge distribution accordingly.<p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 1rem 0px 0.5rem; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">However, I’m encountering persistent SCF convergence issues. I’ve tried several strategies, including:<ul style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; list-style-position: initial; list-style-image: initial; margin: 0px; padding: 0px; padding-inline-start: 1.625em; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;"><li style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin-top: 0px; margin-bottom: 0px; padding-inline-start: 0.375em; padding-top: 0px; padding-bottom: 0px;">Increasing the electronic temperature</li><li style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin-top: 0px; margin-bottom: 0px; padding-inline-start: 0.375em; padding-top: 0px; padding-bottom: 0px;">Reducing EPS_SCF</li><li style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin-top: 0px; margin-bottom: 0px; padding-inline-start: 0.375em; padding-top: 0px; padding-bottom: 0px;">Adjusting mixing parameters</li></ul><p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 0.5rem 0px; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">Despite these efforts, the SCF cycle fails to converge. To test whether the issue is related to CDFT, I also ran the same system without charge constraints, but the problem persists.<p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 0.5rem 0px; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">I’ve attached the input and output files for reference. If anyone has experience with similar systems or suggestions for improving convergence in this context, I would be very grateful.<p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 1rem 0px 0.5rem; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">Thank you for your time and support.<p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 1rem 0px 0.5rem; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">Best regards, Hamideh<p style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; margin: 1rem 0px 0.5rem; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">Example log from output (after 1400 iterations, I expect SCF not to converge:<hr style="box-sizing: border-box; border-width: 0px; border-style: solid; scrollbar-color: initial; scrollbar-width: initial; height: 1px; color: inherit; margin: 1em 0px; font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;" />Kerker/Diag.0.10E+00 416.5 0.59360025 -2253.4968751753 -1.02E+01 Kerker/Diag.0.10E+00 1033.6 0.59379666 -2253.6680909216 -1.04E+01 Kerker/Diag.0.10E+00 1027.0 0.59379690 -2243.2296825274 1.04E+01 <div><span style="font-family: fkGroteskNeue, ui-sans-serif, system-ui, -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, "Helvetica Neue", Arial, "Noto Sans", sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji", "Hiragino Sans", "PingFang SC", "Apple SD Gothic Neo", "Yu Gothic", "Microsoft YaHei", "Microsoft JhengHei", Meiryo; font-size: 16px; letter-spacing: 0.08px;">(The above log repeats for hundreds of iterations with no convergence.)</div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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