<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div>I'm having lots of trouble getting SCF convergence during a vc-relax calculation. The first ~30 geometry relaxation steps will converge, and then at some point, it doesn't reach convergence, and restarting from there doesn't obtain convergence with a variety of input parameters. I allow up to 400 steps for convergence; the calculation gets close to energy convergence in the first ~40 steps and then oscillates like this:<br></div><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_1_1424533511453_7727" style="display: block;"><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1424533511453_7726"><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1424533511453_7725"><div class="y_msg_container" id="yui_3_16_0_1_1424533511453_7724"><div id="yiv4528206340"><div id="yui_3_16_0_1_1424533511453_7723"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yui_3_16_0_1_1424533511453_7722"><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""><br class="yiv4528206340" style=""></div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97262054 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97260717 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261229 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261830 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97258457 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261372 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97268144 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97262740 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259749 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97264306 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97263999 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97266124 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97263072 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261754 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97260856 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261221 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97282659 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252377 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259997 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261600 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97264186 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97263070 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97260955 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97267593 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97263180 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259580 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97269934 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97275706 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97245909 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97258422 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97257852 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97255901 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259179 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97262199 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259627 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261363 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97262780 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97273314 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97251796 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259430 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97258802 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97257319 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97257817 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254693 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97253977 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254394 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254471 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97282186 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97250548 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97248482 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247040 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97239243 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97226787 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97222104 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97219271 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97222772 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97244430 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97291917 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97279625 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97207455 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97249466 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247870 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252112 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97253986 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254804 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97264250 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97257019 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97258495 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97282802 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259481 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254903 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252576 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97249424 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97237618 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97263210 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97248594 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97240941 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97283533 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97270373 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97250770 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252933 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254547 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97250286 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247847 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97244537 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97244642 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97241718 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97242648 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97296957 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97258207 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97250996 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97271424 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97258977 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259733 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97264651 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97263695 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259491 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261988 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97272206 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261538 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97256870 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252499 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252092 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252172 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97257641 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97256721 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97257116 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97256679 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97274213 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97253146 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97249600 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97250428 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254304 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97256978 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97273656 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97248342 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97240302 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97243408 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97241248 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97238562 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97251359 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247234 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97264369 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97259674 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97266736 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97257325 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247542 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97252150 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97248097 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97246945 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97253380 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97255385 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97254624 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97277355 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97261952 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97255316 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97253355 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247700 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97253033 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247318 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97244662 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97246907 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97244103 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97306304 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97245649 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97247788 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97281807 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97269524 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97274703 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97267068 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97251186 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97245086 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr" class="yiv4528206340" style=""> total energy = -3730.97258230 Ry</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr"><br></div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr">I input a starting_magentization value close to the converged values from previous runs</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr">I increase the number of bands (nbnd) to well above #electrons/2</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr">diagonalization = 'cg' or 'david'</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr">electron_maxstep = 400</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr">mixing_mode = 'plain' or 'local-TF'</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr">mixing_beta = as low as 0.05</div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr"><br></div><div id="yiv4528206340yui_3_16_0_1_1424266929026_3190" dir="ltr">what are the other tricks/tips to obtain convergence? </div></div></div></div><br><br></div> </div> </div> </div> </div></body></html>