<div dir="ltr">Hello all,<div><br></div><div>I am trying to run AIMD simulations with a box containing water and La+3 ion (net charge +3). I have done an energy convergence test as mentioned in a previous discussion. The results are as follows:</div><div><br></div><div><table class="gmail-MsoTableGrid" border="1" cellspacing="0" cellpadding="0" width="601" style="color:rgb(0,0,0);width:450.8pt;border-collapse:collapse;border:none"><tbody><tr><td width="85" valign="top" style="width:63.55pt;border:1pt solid windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Cutoff</span></p></td><td width="142" valign="top" style="width:106.3pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Rel cutoff</span></p></td><td width="238" valign="top" style="width:178.15pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Energy</span></p></td><td width="137" valign="top" style="width:102.8pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Charge</span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">200<span class="gmail-Apple-converted-space"> </span></span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">200</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.12144663111371</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">3.0001076208</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">300</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">300</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.04319059475324</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">3.0000001878</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">400</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">400</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02723340271655</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999983</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">500</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">500</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02438781296655</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999495</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">600</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">600</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02417065297800</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999885</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">700</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">700</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02386062640312</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999880</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">800</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">800</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02394157188951</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999934</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">900</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">900</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02387722893354</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999825</span><span lang="EN-US"></span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">1000</span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">1000</span></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02390064546512</span><span lang="EN-US"></span></p></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999922</span></p></td></tr><tr><td width="85" valign="top" style="width:63.55pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span></p></td><td width="142" valign="top" style="width:106.3pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"></p></td><td width="238" valign="top" style="width:178.15pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"></td><td width="137" valign="top" style="width:102.8pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo"> </span></p></td></tr></tbody></table><p class="MsoNormal" style="margin:0cm;font-size:medium;font-family:Calibri,sans-serif;color:rgb(0,0,0)"><span lang="EN-US"> </span></p><p class="MsoNormal" style="margin:0cm;font-size:medium;font-family:Calibri,sans-serif;color:rgb(0,0,0)"><span lang="EN-US"></span></p><table class="gmail-MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="color:rgb(0,0,0);border-collapse:collapse;border:none"><tbody><tr><td width="140" valign="top" style="width:104.65pt;border:1pt solid windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Cutoff</span></p></td><td width="106" valign="top" style="width:79.4pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Rel cutoff</span></p></td><td width="216" valign="top" style="width:161.7pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Energy</span></p></td><td width="140" valign="top" style="width:105.05pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">Charge</span></p></td></tr><tr><td width="140" valign="top" style="width:104.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">1000</span></p></td><td width="106" valign="top" style="width:79.4pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">30</span></p></td><td width="216" valign="top" style="width:161.7pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02482154760651</span><span lang="EN-US"></span></p></td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999769</span><span lang="EN-US"></span></p></td></tr><tr><td width="140" valign="top" style="width:104.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span></p></td><td width="106" valign="top" style="width:79.4pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">40</span></p></td><td width="216" valign="top" style="width:161.7pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02395654562406</span><span lang="EN-US"></span></p></td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999781</span><span lang="EN-US"></span></p></td></tr><tr><td width="140" valign="top" style="width:104.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span></p></td><td width="106" valign="top" style="width:79.4pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">60</span></p></td><td width="216" valign="top" style="width:161.7pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02384588278346</span><span lang="EN-US"></span></p></td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999882</span><span lang="EN-US"></span></p></td></tr><tr><td width="140" valign="top" style="width:104.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span></p></td><td width="106" valign="top" style="width:79.4pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">80</span></p></td><td width="216" valign="top" style="width:161.7pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02392425354356</span><span lang="EN-US"></span></p></td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999783</span><span lang="EN-US"></span></p></td></tr><tr><td width="140" valign="top" style="width:104.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span></p></td><td width="106" valign="top" style="width:79.4pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">100</span></p></td><td width="216" valign="top" style="width:161.7pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02388590916007</span><span lang="EN-US"></span></p></td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999797</span><span lang="EN-US"></span></p></td></tr><tr><td width="140" valign="top" style="width:104.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span></p></td><td width="106" valign="top" style="width:79.4pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">500</span></p></td><td width="216" valign="top" style="width:161.7pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">-1479.02378029727311</span><span lang="EN-US"></span></p></td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-GB" style="font-family:Menlo">2.9999999871</span><span lang="EN-US"></span></p></td></tr><tr><td width="140" valign="top" style="width:104.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span></p></td><td width="106" valign="top" style="width:79.4pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US">1000</span></p></td><td width="216" valign="top" style="width:161.7pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"><span style="font-family:Menlo">-1479.023810336304450</span> </span></p></td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt"><p class="MsoNormal" style="margin:0cm;font-family:Calibri,sans-serif"><span lang="EN-US"> </span><span style="font-family:Menlo">2.9999999969</span></p></td></tr></tbody></table><div><br></div><div>From the data, it seems that 700,60 should be a good choice for production calculations. </div><div>However, I have two questions:</div><div>1. The difference between the charge of the system and the total charge on the grids is more than 10**-8. Is this ok ?</div><div>2. I see energy convergence only till 3 decimal places. Is this tight enough ?</div><div><br></div><div>I have attached the input script and initial coordinates with this email. I thank you in advance for your suggestions/help.</div><div><br></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div></div></div>

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