Hi Andreas, <div><br /></div><div>This is a structure problem. Having a triclinic cell with c vector <span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"> </span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">1.625 </span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"> </span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">1.123</span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"> </span><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">10.481 </span></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;">you cannot expect to add something to the z component and maintain the same symmetry. </span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;">The angles alpha and beta are change and probably the box is not anymore </span><span style="caret-color: rgb(0, 0, 0); font-size: 11px;">consistent with the coordinates.</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;">Regards</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;">Marcella</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;"><br /></span></font></div><div><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Vector a [angstrom 37.453 0.000 0.000 |a| = 37.452754</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Vector b [angstrom -20.749 29.823 0.000 |b| = 36.331227</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Vector c [angstrom 1.625 1.123 10.481 |c| = 10.665429</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Angle (b,c), alpha [degree]: 90.034600</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Angle (a,c), beta [degree]: 81.235440</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Angle (a,b), gamma [degree]: 124.828009</span></p></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;"><br /></span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;"><br /></span></font></div><div><font color="#000000" face="Menlo"><span style="font-size: 11px;"><br /></span></font></div><div><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Vector a [angstrom 37.453 0.000 0.000 |a| = 37.452754</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Vector b [angstrom -20.749 29.823 0.000 |b| = 36.331227</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Vector c [angstrom 1.625 1.123 16.481 |c| = 16.598865</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Angle (b,c), alpha [degree]: 90.022232</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Angle (a,c), beta [degree]: 84.381360</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">CELL</span><span style="font-variant-ligatures: no-common-ligatures;">_TOP| Angle (a,b), gamma [degree]: 124.828009</span></p><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 22, 2025 at 2:53:43 PM UTC+2 andreas...@gmail.com 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>Hallo,</div><div><br></div><div>I want to calculate RESP charges for a COF structure with pbc in x and y direction. For ease I put vacuum on top to get the charges of a singular layer. This procedure worked out for another structure with 66 atoms. </div><div><br></div><div>For this structure which has 132 atoms, the single point energy calculation FAILS! The energy quickly diverges if I consider a large box in z direction, but converges if I have a smaller box. What is the reason for that? At the P_Mix step it diverges, I cannot even get to DIIS minimizer!</div><div><br></div><div>I have attached the input file resp.inp, the only thing changed between runs is the cell in z direction from 16 A to 10 A as well as the xyz structure and the output for the large cell. The working output.dat is also attached. Note again that the only thing which I changed is the smaller cell.</div><div><br></div><div>Any input is appreciated, as I do not understand why the cell size makes the energy diverge!</div><div><br></div><div>Sincerely, </div><div>Andreas Doell</div></blockquote></div>
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