<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">Dear Kit,</p><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">Thank you for the detailed report and for the input/output files. I was able to<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">reproduce the force-sum residual for the provided calcite frame:</p><div class="relative w-full min-w-0 overflow-clip rounded-lg border contain-inline-size bg-token-text-code-block-background border-token-input-background light my-2" data-theme="light" style="box-sizing: border-box; border: 1px solid rgba(255, 255, 255, 0.96); margin: 0px; padding: 0px; position: relative; margin-block: 8px; width: 721.516px; min-width: 0px; overflow: clip; border-radius: 12.5px; background-color: rgba(26, 28, 31, 0.08); contain: inline-size; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-size: 14px; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><div class="flex items-center text-sm font-sans text-token-description-foreground select-none ps-2 pe-2 py-1 rounded-t-lg" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: flex; align-items: center; border-top-left-radius: 12.5px; border-top-right-radius: 12.5px; padding-block: 4px; padding-inline: 8px; font-size: 13px; line-height: 1.42857; color: rgba(26, 28, 31, 0.494);"><div class="ml-auto flex shrink-0 items-center" style="box-sizing: border-box; border: 0px solid; margin: 0px 0px 0px auto; padding: 0px; display: flex; flex-shrink: 0; align-items: center;"><div class="flex items-center gap-px" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: flex; align-items: center; gap: 1px;"><span data-state="closed" class="contents" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: contents;"></span><span data-state="closed" class="contents" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: contents;"></span></div></div></div><div class="text-size-chat overflow-auto p-2" dir="ltr" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 8px; overflow: auto;"><code class="whitespace-pre!" style="box-sizing: border-box; border: 0px solid; margin: 0px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; font-feature-settings: normal; font-variation-settings: normal; font-size: 1em; padding: 0px !important; white-space: pre !important; border-radius: 0px !important;"><span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"><span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">GPW baseline:</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> Sum F = ( 3.48675295E-05, 1.12518883E-04, -5.39277596E-05 ) Ha/Bohr</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> |Sum F| = 1.29554803E-04 Ha/Bohr</span></span></code></div></div><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">The behavior originate from the XC/grid treatment:</p><div class="relative w-full min-w-0 overflow-clip rounded-lg border contain-inline-size bg-token-text-code-block-background border-token-input-background light my-2" data-theme="light" style="box-sizing: border-box; border: 1px solid rgba(255, 255, 255, 0.96); margin: 0px; padding: 0px; position: relative; margin-block: 8px; width: 721.516px; min-width: 0px; overflow: clip; border-radius: 12.5px; background-color: rgba(26, 28, 31, 0.08); contain: inline-size; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-size: 14px; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><div class="flex items-center text-sm font-sans text-token-description-foreground select-none ps-2 pe-2 py-1 rounded-t-lg" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: flex; align-items: center; border-top-left-radius: 12.5px; border-top-right-radius: 12.5px; padding-block: 4px; padding-inline: 8px; font-size: 13px; line-height: 1.42857; color: rgba(26, 28, 31, 0.494);"><div class="ml-auto flex shrink-0 items-center" style="box-sizing: border-box; border: 0px solid; margin: 0px 0px 0px auto; padding: 0px; display: flex; flex-shrink: 0; align-items: center;"><div class="flex items-center gap-px" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: flex; align-items: center; gap: 1px;"><span data-state="closed" class="contents" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: contents;"></span><span data-state="closed" class="contents" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: contents;"></span></div></div></div><div class="text-size-chat overflow-auto p-2" dir="ltr" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 8px; overflow: auto;"><code class="whitespace-pre!" style="box-sizing: border-box; border: 0px solid; margin: 0px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; font-feature-settings: normal; font-variation-settings: normal; font-size: 1em; padding: 0px !important; white-space: pre !important; border-radius: 0px !important;"><span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">GPW + USE_FINER_GRID T, FINE_GRID_FACTOR 2.0:</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> |Sum F| = 2.26659720E-05 Ha/Bohr</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"></span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">GPW + finer/smoothed XC grid:</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> |Sum F| = 1.10078684E-06 Ha/Bohr</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"></span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">GAPW_XC:</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> |Sum F| = 4.20880179E-05 Ha/Bohr</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"></span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">GAPW_XC + GAPW_ACCURATE_XCINT:</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> |Sum F| = 1.68750841E-07 Ha/Bohr</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"></span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">GAPW + GAPW_ACCURATE_XCINT + USE_FINER_GRID T, FINE_GRID_FACTOR 2.0:</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> |Sum F| = 3.85198029E-08 Ha/Bohr</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"></span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">GAPW_XC + GAPW_ACCURATE_XCINT + USE_FINER_GRID T, FINE_GRID_FACTOR 2.0:</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> |Sum F| = 1.04105369E-08 Ha/Bohr</span></code></div></div><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">This strongly suggests that the residual is dominated by an egg-box/grid-coupling<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">effect in the XC/grid integration rather than by pseudopotentials, basis sets, or<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">SCF noise.</p><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">For this system, the best tested setting was:</p><div class="relative w-full min-w-0 overflow-clip rounded-lg border contain-inline-size bg-token-text-code-block-background border-token-input-background light my-2" data-theme="light" style="box-sizing: border-box; border: 1px solid rgba(255, 255, 255, 0.96); margin: 0px; padding: 0px; position: relative; margin-block: 8px; width: 721.516px; min-width: 0px; overflow: clip; border-radius: 12.5px; background-color: rgba(26, 28, 31, 0.08); contain: inline-size; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-size: 14px; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><div class="flex items-center text-sm font-sans text-token-description-foreground select-none ps-2 pe-2 py-1 rounded-t-lg" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: flex; align-items: center; border-top-left-radius: 12.5px; border-top-right-radius: 12.5px; padding-block: 4px; padding-inline: 8px; font-size: 13px; line-height: 1.42857; color: rgba(26, 28, 31, 0.494);"><div class="ml-auto flex shrink-0 items-center" style="box-sizing: border-box; border: 0px solid; margin: 0px 0px 0px auto; padding: 0px; display: flex; flex-shrink: 0; align-items: center;"><div class="flex items-center gap-px" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: flex; align-items: center; gap: 1px;"><span data-state="closed" class="contents" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: contents;"></span><span data-state="closed" class="contents" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; display: contents;"></span></div></div></div><div class="text-size-chat overflow-auto p-2" dir="ltr" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 8px; overflow: auto;"><code class="whitespace-pre!" style="box-sizing: border-box; border: 0px solid; margin: 0px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; font-feature-settings: normal; font-variation-settings: normal; font-size: 1em; padding: 0px !important; white-space: pre !important; border-radius: 0px !important;"><span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">&QS</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> EPS_DEFAULT 1.0E-18</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> METHOD GAPW_XC</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> GAPW_ACCURATE_XCINT</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">&END QS</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"></span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">&XC</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> DENSITY_CUTOFF 1.0E-10</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> GRADIENT_CUTOFF 1.0E-10</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> TAU_CUTOFF 1.0E-10</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &XC_GRID</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> FINE_GRID_FACTOR 2.0</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> USE_FINER_GRID T</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &END XC_GRID</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &XC_FUNCTIONAL NO_SHORTCUT</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &GGA_C_PBE</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &END GGA_C_PBE</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &GGA_X_RPBE</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &END GGA_X_RPBE</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"> &END XC_FUNCTIONAL</span> <span style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">&END XC</span></code></div></div><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><span class="_inlineMarkdown_q0ek4_62 inline-markdown text-size-chat-sm font-mono blend bg-token-text-code-block-background rounded-sm px-1.5 py-0.5 leading-none extension:bg-token-foreground/10 electron:bg-token-list-hover-background/60" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; border-radius: 7.5px; background-color: oklab(0.22559 -0.001314 -0.006427 / 0.032941); padding-inline: 6px; padding-block: 2px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; --tw-leading: 1; line-height: 1; font-size: 13px; mix-blend-mode: normal;">METHOD GAPW</span> with the same <span class="_inlineMarkdown_q0ek4_62 inline-markdown text-size-chat-sm font-mono blend bg-token-text-code-block-background rounded-sm px-1.5 py-0.5 leading-none extension:bg-token-foreground/10 electron:bg-token-list-hover-background/60" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; border-radius: 7.5px; background-color: oklab(0.22559 -0.001314 -0.006427 / 0.032941); padding-inline: 6px; padding-block: 2px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; --tw-leading: 1; line-height: 1; font-size: 13px; mix-blend-mode: normal;">GAPW_ACCURATE_XCINT</span> and fine XC grid also performs<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">very well, but in this test <span class="_inlineMarkdown_q0ek4_62 inline-markdown text-size-chat-sm font-mono blend bg-token-text-code-block-background rounded-sm px-1.5 py-0.5 leading-none extension:bg-token-foreground/10 electron:bg-token-list-hover-background/60" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; border-radius: 7.5px; background-color: oklab(0.22559 -0.001314 -0.006427 / 0.032941); padding-inline: 6px; padding-block: 2px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; --tw-leading: 1; line-height: 1; font-size: 13px; mix-blend-mode: normal;">GAPW_XC</span> was slightly better and should be the less<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">intrusive change relative to the original GPW calculation.</p><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">One practical note: <span class="_inlineMarkdown_q0ek4_62 inline-markdown text-size-chat-sm font-mono blend bg-token-text-code-block-background rounded-sm px-1.5 py-0.5 leading-none extension:bg-token-foreground/10 electron:bg-token-list-hover-background/60" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; border-radius: 7.5px; background-color: oklab(0.22559 -0.001314 -0.006427 / 0.032941); padding-inline: 6px; padding-block: 2px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; --tw-leading: 1; line-height: 1; font-size: 13px; mix-blend-mode: normal;">GAPW_ACCURATE_XCINT</span> has been improved recently, so I would<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">recommend testing with a recent CP2K master or a release that includes those<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">changes. Also, for this calcite input current master hit a post-SCF output crash<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">with <span class="_inlineMarkdown_q0ek4_62 inline-markdown text-size-chat-sm font-mono blend bg-token-text-code-block-background rounded-sm px-1.5 py-0.5 leading-none extension:bg-token-foreground/10 electron:bg-token-list-hover-background/60" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; border-radius: 7.5px; background-color: oklab(0.22559 -0.001314 -0.006427 / 0.032941); padding-inline: 6px; padding-block: 2px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; --tw-leading: 1; line-height: 1; font-size: 13px; mix-blend-mode: normal;">PRINT_LEVEL MEDIUM</span>; using <span class="_inlineMarkdown_q0ek4_62 inline-markdown text-size-chat-sm font-mono blend bg-token-text-code-block-background rounded-sm px-1.5 py-0.5 leading-none extension:bg-token-foreground/10 electron:bg-token-list-hover-background/60" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; border-radius: 7.5px; background-color: oklab(0.22559 -0.001314 -0.006427 / 0.032941); padding-inline: 6px; padding-block: 2px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; --tw-leading: 1; line-height: 1; font-size: 13px; mix-blend-mode: normal;">PRINT_LEVEL LOW</span> while keeping explicit<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;"><span class="_inlineMarkdown_q0ek4_62 inline-markdown text-size-chat-sm font-mono blend bg-token-text-code-block-background rounded-sm px-1.5 py-0.5 leading-none extension:bg-token-foreground/10 electron:bg-token-list-hover-background/60" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; border-radius: 7.5px; background-color: oklab(0.22559 -0.001314 -0.006427 / 0.032941); padding-inline: 6px; padding-block: 2px; font-family: ui-monospace, SFMono-Regular, "SF Mono", Menlo, Consolas, "Liberation Mono", monospace; --tw-leading: 1; line-height: 1; font-size: 13px; mix-blend-mode: normal;">&FORCES ON</span> avoided that and still printed the force block.</p><p class="text-size-chat my-2" style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px; margin-block: 8px; font-size: 14px; color: rgb(26, 28, 31); font-family: -apple-system, system-ui, "Segoe UI", sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">Best wishes,<br style="box-sizing: border-box; border: 0px solid; margin: 0px; padding: 0px;">Thomas</p><div></div></body></html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/A815C5CB-8819-4BD1-90BC-5CB9C7DA68F3%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/A815C5CB-8819-4BD1-90BC-5CB9C7DA68F3%40gmail.com</a>.<br />