<div dir="ltr"><div class="gmail-adn gmail-ads" style="border-left:none;padding:0px;display:flex;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium"><div class="gmail-gs" style="margin:0px;padding:0px 0px 20px;width:1304px"><div class="gmail-"><div id="gmail-:1vp" class="gmail-ii gmail-gt gmail-adO" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-:1vo" class="gmail-a3s gmail-aiL" style="overflow:hidden;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:small;line-height:1.5;font-family:Arial,Helvetica,sans-serif"><div dir="ltr">Dear All,<br><div>           For converging full hybrid calculation I have done the following;</div><div><br></div><div>(1) Initially the simulation was running with alpha=0.25. As this parameter is not leading to the convergence, I have stopped it.</div><div>(2) I have executed clean_lapw to remove case.vectorhf from earlier calculation</div><div>(3) Set alpha=0.05 & started the simulation </div><div><br></div><div>Although I have reached the energy convergence criteria 0.0001, the charge convergence is oscillating around 0.01. Should I decrease alpha, even more, to get the charge convergence & eventually get back to alpha=0.25 at the end after getting the required convergence?</div><div><br></div><div>with regards,</div></div><div class="gmail-yj6qo gmail-ajU" style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><div id="gmail-:1w4" class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false" style="background-color:rgb(232,234,237);border:none;clear:both;line-height:6px;outline:none;width:24px;border-radius:5.5px"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" style="background: url("https://www.gstatic.com/images/icons/material/system/1x/more_horiz_black_20dp.png") 50% 50% / 20px no-repeat; height: 11px; opacity: 0.7; width: 24px;"></div></div></div></div><div class="gmail-hi" style="border-bottom-left-radius:1px;border-bottom-right-radius:1px;padding:0px;width:auto;background:rgb(242,242,242);margin:0px"></div></div></div><div class="gmail-ajx" style="clear:both"></div></div><div class="gmail-gA gmail-gt gmail-acV" style="font-size:0.875rem;padding:0px;width:auto;border-bottom-left-radius:0px;border-bottom-right-radius:0px;border-top:none;margin:0px;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><div class="gmail-gB gmail-xu" style="border-top:0px;padding:0px"><div class="gmail-ip gmail-iq" style="clear:both;margin:0px;padding:16px 0px;border-top:none"><br class="gmail-Apple-interchange-newline"></div></div></div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div>