<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1446541416060_2397">Dear QE users,</div><div id="yui_3_16_0_1_1446541416060_2397" dir="ltr">Why total forces are different in the last relaxation step and the final step that pw.x performs once the criteria satisfies, does this mean relaxation not good?</div><div id="yui_3_16_0_1_1446541416060_2397" dir="ltr">take a look :</div><div id="yui_3_16_0_1_1446541416060_2397" dir="ltr"><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2570" class=""> Forces acting on atoms (Ry/au):</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250); min-height: 14px;" id="yui_3_16_0_1_1446541416060_2572" class=""><br id="yui_3_16_0_1_1446541416060_2574" class=""></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2576" class=""> atom 1 type 2 force = -0.00000948 -0.00000948 -0.00002573</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2578" class=""> atom 2 type 1 force = 0.00000206 0.00000206 -0.00000197</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2580" class=""> atom 3 type 3 force = -0.00001812 -0.00001812 0.00001050</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2582" class=""> atom 4 type 3 force = 0.00006085 -0.00003531 0.00000860</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2584" class=""> atom 5 type 3 force = -0.00003531 0.00006085 0.00000860</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250); min-height: 14px;" id="yui_3_16_0_1_1446541416060_2586" class=""><br id="yui_3_16_0_1_1446541416060_2588" class=""></div><div id="yui_3_16_0_1_1446541416060_2397">
</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2590" class=""> Total force = 0.000108 Total SCF correction = 0.000000</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2590" class="">================================================================================</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2747" class=""> bfgs converged in 49 scf cycles and 44 bfgs steps</div>
<div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2749" class=""> (criteria: energy < 1.0E-05, force < 1.0E-04, cell < 5.0E-01)</div>
<div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250); min-height: 14px;" id="yui_3_16_0_1_1446541416060_2751" class=""><br id="yui_3_16_0_1_1446541416060_2753" class=""></div>
<div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2617" class="" dir="ltr"> End of BFGS Geometry Optimization </div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2617" class="" dir="ltr"> </div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2617" class=""> A final scf calculation at the relaxed structure.</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2619" class=""> The G-vectors are recalculated for the final unit cell</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2590" class="">
</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2621" class=""> Results may differ from those at the preceding step.</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2621" class="">================================================================================</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2590" class=""><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2518" class=""> Forces acting on atoms (Ry/au):</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250); min-height: 14px;" id="yui_3_16_0_1_1446541416060_2520" class=""><br id="yui_3_16_0_1_1446541416060_2522" class=""></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2524" class=""> atom 1 type 2 force = -0.01460576 -0.01460576 -0.01547886</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2526" class=""> atom 2 type 1 force = -0.00396741 -0.00396741 -0.00495319</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2528" class=""> atom 3 type 3 force = -0.02514170 -0.02514170 0.04303246</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2530" class=""> atom 4 type 3 force = 0.04519347 -0.00147860 -0.01130020</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1446541416060_2532" class=""> atom 5 type 3 force = -0.00147860 0.04519347 -0.01130020</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250); min-height: 14px;" id="yui_3_16_0_1_1446541416060_2534" class=""><br id="yui_3_16_0_1_1446541416060_2536" class=""></div><div id="yui_3_16_0_1_1446541416060_2397">
</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2538" class=""> Total force = 0.090460 Total SCF correction = 0.000000</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2538" class=""><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2538" class=""><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2538" class=""><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2538" class="">Regards,</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2538" class="">Jaret</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1446541416060_2538" class="">ASU</div></div></body></html>