<div><span dir="auto"></span></div><div><span dir="auto"><div dir="auto" tabindex="0"><p>Dear Thomas,</p><p>Many thanks for the very quick and detailed reply! This is extremely helpful, and your diagnosis makes a lot of sense given the behaviour we were seeing.</p><p>I will try compiling the current CP2K master using the new make_cp2k.sh workflow, run the relevant regression tests, and then first reproduce your zero-field force-sum results on the same calcite frame. After that, I will check whether the same settings also resolve the sensitivity we observe in the finite-field response tensors.</p><p>Thank you also for pointing out the PRINT_LEVEL LOW workaround and the relevant GAPW_XC / GAPW_ACCURATE_XCINT settings. I will report back once I have tested these on our side.</p><p>



</p><p>Best wishes,<br />
Kit</p></div></span></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, May 20, 2026 at 9:00:47 PM UTC+1 Thomas Kühne wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="line-break:after-white-space"><p style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">Dear Kit,</p><p style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);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 style="box-sizing:border-box;border:1px solid rgba(255,255,255,0.96);margin:0px;padding:0px;width:721.516px;min-width:0px;overflow:clip;border-radius:12.5px;background-color:rgba(26,28,31,0.08);color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-size:14px;font-variant-ligatures:normal;text-decoration-style:initial;text-decoration-color:initial"><div style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:flex;border-top-left-radius:12.5px;border-top-right-radius:12.5px;font-size:13px;line-height:1.42857;color:rgba(26,28,31,0.494)"><div style="box-sizing:border-box;border:0px solid;margin:0px 0px 0px auto;padding:0px;display:flex"><div style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:flex"><span style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:contents"></span><span style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:contents"></span></div></div></div><div dir="ltr" style="box-sizing:border-box;border:0px solid;margin:0px;padding:8px;overflow:auto"><code 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-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 style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">The behavior originate from the XC/grid treatment:</p><div style="box-sizing:border-box;border:1px solid rgba(255,255,255,0.96);margin:0px;padding:0px;width:721.516px;min-width:0px;overflow:clip;border-radius:12.5px;background-color:rgba(26,28,31,0.08);color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-size:14px;font-variant-ligatures:normal;text-decoration-style:initial;text-decoration-color:initial"><div style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:flex;border-top-left-radius:12.5px;border-top-right-radius:12.5px;font-size:13px;line-height:1.42857;color:rgba(26,28,31,0.494)"><div style="box-sizing:border-box;border:0px solid;margin:0px 0px 0px auto;padding:0px;display:flex"><div style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:flex"><span style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:contents"></span><span style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:contents"></span></div></div></div><div dir="ltr" style="box-sizing:border-box;border:0px solid;margin:0px;padding:8px;overflow:auto"><code 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-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 style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);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 style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">For this system, the best tested setting was:</p><div style="box-sizing:border-box;border:1px solid rgba(255,255,255,0.96);margin:0px;padding:0px;width:721.516px;min-width:0px;overflow:clip;border-radius:12.5px;background-color:rgba(26,28,31,0.08);color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-size:14px;font-variant-ligatures:normal;text-decoration-style:initial;text-decoration-color:initial"><div style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:flex;border-top-left-radius:12.5px;border-top-right-radius:12.5px;font-size:13px;line-height:1.42857;color:rgba(26,28,31,0.494)"><div style="box-sizing:border-box;border:0px solid;margin:0px 0px 0px auto;padding:0px;display:flex"><div style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:flex"><span style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:contents"></span><span style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;display:contents"></span></div></div></div><div dir="ltr" style="box-sizing:border-box;border:0px solid;margin:0px;padding:8px;overflow:auto"><code 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-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 style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><span>METHOD GAPW</span> with the same <span>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>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 style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">One practical note: <span>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>PRINT_LEVEL MEDIUM</span>; using <span>PRINT_LEVEL LOW</span> while keeping explicit<br style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px"><span>&FORCES ON</span> avoided that and still printed the force block.</p><p style="box-sizing:border-box;border:0px solid;margin:0px;padding:0px;font-size:14px;color:rgb(26,28,31);font-family:-apple-system,system-ui,"Segoe UI",sans-serif;font-variant-ligatures:normal;background-color:rgb(255,255,255);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></div></blockquote></div>

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