<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Jing, <div class=""><br class=""></div><div class="">honestly I don’t fully understand what you are testing and what is the rational behind it. </div><div class="">However, first of all you can’t compare the absolute energies (there are not even </div><div class="">expected to be close), since you are comparing a pseudopotential calculation with an </div><div class="">all electron reference. Also, I suspect that your reference is a gas phase calculation, </div><div class="">which can neither compared to your periodic test no. 1 (because of pbc) and also </div><div class="">not to test no. 2, which is not a proper isolated supercell due to too small cell dimensions </div><div class="">along the x-direction.</div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 27.04.2020 um 11:25 schrieb Jing Liu <<a href="mailto:liujin...@gmail.com" class="">liujin...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><font size="2" class="">Dear CP2K users</font><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">Recently I'm trying to run the cell optimization for a organic material (<span style="color: rgb(51, 51, 51);" class="">Tetraazapyrene</span>). My goal is to optmize the cell parameters of this bulk system. </font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">However during the test run there are few things that I could not explain, it's very likely that I missed something so if anyone could point them out would be very appreciated.</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class=""><b class="">The test cases are</b>:</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">Test_1: using the cif file, set pbc x y z both in &CELL and &POISSON, initial cell parameters are taken from cif file, no super cell</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">Test_2: using the same cif file as Test_1, set pbc x y z both in &CELL and &POISSON, initial cell parameters are taken from the same cif file as Test_1, 2*2*2 super cell, set charge constraint to 0</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">Reference: single TAPP molecule, geo_opt with KOALA at cc2 level</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class=""><b class="">The problems are</b>:</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">In Test_1: total energy of the converged run greatly dffered with respect to the reference run. They of course should not be identical but also should be close. Total energy of this run is: -340.2863 H. </font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">In Test_2: Total energy difference increased, total charge is also wrong despite the constraint was applied. Total energy of this is: -2722.1877 H, total charge of this run is: 0 (for Mulliken) and 1.2 (for Hirshfeld)</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">In Reference: Total energy is: -1061.3367 H.</font></div><div class=""><font size="2" class=""><br class=""></font></div><div class=""><font size="2" class="">All the inp and out files are attached.</font></div></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:c38fbe10-d4b2-4262-983e-bab1efb58e48"><hth.cif></span><span id="cid:4c549fd9-e9d8-4e00-bb40-3f1aa18314cd"><hth_supercell.inp></span><span id="cid:201151b6-1b19-43ea-b957-c83454d7e4e1"><hth.inp></span><span id="cid:5177391b-8974-4175-b244-93bafee6045a"><hth_bulk_cell_opt_supercell_reduced.out></span><span id="cid:ea605b42-91da-481a-a617-6ff52c155581"><hth_bulk_cell_opt_reduced.out></span><span id="cid:872d67f0-9ad6-4f8a-bd7c-49044adaa769"><koala_cc2_geo_opt_last_iter_reduced.out></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div>
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