<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Unmesh, <div class=""><br class=""></div><div class="">you may simply try tightening the convergence values, e.g. </div><div class="">EPS_DEFAULT 1.0E-12</div><div class="">EPS_SCF 1.0E-7 </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 07.06.2019 um 06:38 schrieb Unmesh Mondal <<a href="mailto:unmesh...@students.iiserpune.ac.in" class="">unmesh...@students.iiserpune.ac.in</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Hello everyone, <br class=""></div><div class=""><br class=""></div><div class="">I am running a path integral MD simulation using GLE thermostat (PIGLET) with RPMD real time propagator. Every time I restart the calculation, I get sudden jumps in the the different quantities (Temp, potential energy,virial kinetic energy and conserved quantity).</div><div class=""><br class=""></div><div class="">I have incorporated the following tags for restart: <br class=""></div><div class="">SCF_GUESS RESTART</div><div class="">and <br class=""></div><div class="">&EXT_RESTART<br class=""> EXTERNAL_FILE ./TPA-1.restart<br class="">&END EXT_RESTART</div><div class=""><br class=""></div><div class="">and "WFN_RESTART_FILE_NAME" is commented out to use the default as in path integral simulation generates "2n" (n=number of replicas) number of different restart wavefunction files.</div><div class=""><br class=""></div><div class="">Can someone help me out with this issue? Attaching the input file(pimd_glet.in), the file(test-energy-1.dat) for the above mentioned quantities along with a figure for the same. <br class=""></div><div class=""><br class=""></div><div class="">Thanks <br class=""></div><div class="">Unmesh Mondal</div><div class="">IISER Pune, India<br class=""></div><div class=""><br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:c3c26755-9171-4bf0-ad38-c161d836c5cf"><Figure_1.png></span><span id="cid:15e7b824-0615-41e2-afb5-14c135037055"><pimd_glet.in></span><span id="cid:592517be-6fdb-4898-8b22-ddda4eb4619f"><test-energy-1.dat></span></div></blockquote></div></div><br class=""><div class="">
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