<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#0b5394"><table class="gmail-Bs gmail-nH gmail-iY gmail-bAt" cellpadding="0" style="border-spacing:0px;padding:0px;border-collapse:collapse;width:908.149px;display:block;color:rgb(32,33,36);font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium"><tbody><tr><td class="gmail-Bu gmail-yM" style="vertical-align:top;padding:0px;width:0px;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"></td><td class="gmail-Bu gmail-bAn" style="vertical-align:top;padding:0px;display:block;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><div class="gmail-nH gmail-if" style="margin:0px 16px 0px 0px;padding:0px"><div class="gmail-nH gmail-aHU" style=""><div class="gmail-nH gmail-hx" style="background-color:transparent;color:rgb(34,34,34);min-width:502px;padding:0px"><div class="gmail-nH"><div class="gmail-h7 gmail-ie gmail-nH gmail-oy8Mbf" tabindex="-1" style="clear:both;padding-bottom:0px;max-width:100000px;outline:none"><div class="gmail-Bk" style="margin-bottom:0px;border-width:0px;border-top-style:solid;border-right-style:initial;border-bottom-style:initial;border-left-style:initial;border-top-color:rgb(239,239,239);border-right-color:initial;border-left-color:initial;border-bottom-color:initial;border-radius:0px;width:891.695px;float:none"><div class="gmail-G3 gmail-G2" style="padding-top:0px;background-color:transparent;border-right:0px;border-bottom:0px rgba(100,121,143,0.12);border-left:0px;border-top:none;border-radius:0px;margin-bottom:0px;margin-left:0px;margin-right:0px"><div><div id="gmail-:1ni"><div class="gmail-adn gmail-ads" style="border-left:none;padding:0px;display:flex"><div class="gmail-gs" style="margin:0px;padding:0px 0px 20px;width:819.7px"><div class="gmail-"><div id="gmail-:1nf" class="gmail-ii gmail-gt" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-:1ng" class="gmail-a3s gmail-aXjCH" 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"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(11,83,148)"><pre style="white-space:pre-wrap;color:rgb(0,0,0)">Dear All,</pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)">I posted my inquiry few days ago but still not having answers or suggestions so I tried to post it again,
I need help to find a calculation recipe. My goal is to perform band
structure calculation using metaGGA + SOC in espresso. Unfortunately this
is not yet implemented, so I am looking for a recipe to obtain an
approximate picture of band structure.
Is it correct to do the following:
step 1: SCF metaGGA with spin polarized (no SOC) on regular k-mesh
step 2: non-SCF GGA + SOC along high symmetry k-line
or
step 1: SCF GGA + SOC on regular k-mesh
step 2: non-SCF metaGGA with spin polarized (no SOC) along high symmetry
k-line
otherwise any other suggestions ! thanks in advance<div class="gmail-yj6qo"></div><div class="gmail-adL"><br></div></pre></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><div class="gmail-adL"></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 class="gmail-ajx" style="clear:both"></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:transparent"><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"><div id="gmail-:1ne"><table class="gmail-cf gmail-wS" style="border-collapse:collapse"><tbody><tr><td class="gmail-amq" style="padding:0px 16px;vertical-align:top;width:44px"><img id="gmail-:o1_9" name=":o1" src="https://www.google.com/s2/u/0/photos/public/AIbEiAIAAABECJyt9pW-7Oqb6QEiC3ZjYXJkX3Bob3RvKigwMjgxODBmYTNlMWU0NTdjYzdlYzhlYjhhY2JlM2M5NjZlMTg2NDk5MAFL3LcR5BWCTw8Fau7gS746zBKSAQ?sz=40" class="gmail-ajn gmail-bofPge" style="display: block; width: 40px; height: 40px; border-radius: 50%;"></td><td class="gmail-amr" style="padding:0px;width:819.231px"><div class="gmail-nr gmail-wR" style="box-sizing:border-box;border-radius:1px;padding:0px;border:none;margin:0px"><div class="gmail-amn" style="color:inherit;height:auto;padding:0px;display:flex;line-height:20px"><span id="gmail-:1nl" tabindex="0" class="gmail-ams gmail-bkH" style="border:none;display:inline-flex;font-family:"Google Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:0.875rem;letter-spacing:0.25px;background:none;border-radius:4px;box-sizing:border-box;color:rgb(95,99,104);height:36px;outline:none;padding:0px 16px 0px 12px;min-width:104px;margin-right:12px">Antworten</span><span id="gmail-:1nj" tabindex="0" class="gmail-ams gmail-bkG" style="border:none;display:inline-flex;font-family:"Google Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:0.875rem;letter-spacing:0.25px;background:none;border-radius:4px;box-sizing:border-box;color:rgb(95,99,104);height:36px;outline:none;padding:0px 16px 0px 12px;min-width:104px;margin-right:12px">Weiterleiten</span></div></div></td></tr></tbody></table></div></div></div></div><div class="gmail-nH"></div><div class="gmail-nH"></div><div class="gmail-nH"><div class="gmail-l2 gmail-pfiaof" style="margin:0px 0px 16px;padding:0px 16px 0px 72px;text-align:center"><div id="gmail-:1p4" class="gmail-aeV" style="float:left;width:267.632px;text-align:left"><div><div class="gmail-md gmail-mj" style="font-size:0.75rem;color:rgb(95,99,104);padding-top:0px;letter-spacing:0.3px;line-height:20px"><div><span dir="ltr"></span><span dir="ltr"></span></div><div class="gmail-aeW"><a target="_blank" href="https://drive.google.com/u/0/settings/storage?hl=de&utm_medium=web&utm_source=gmail&utm_campaign=manage_storage" class="gmail-l8" style="color:rgb(34,34,34);text-decoration-line:none"></a></div></div></div></div><div class="gmail-aeU" style="float:left;width:267.632px"><div id="gmail-:1nq"><div><div class="gmail-ma" style="font-size:0.75rem;color:rgb(95,99,104);padding-top:0px;letter-spacing:0.3px;line-height:20px"><a href="https://www.google.com/intl/de/policies/terms/" target="_blank" class="gmail-l9" style="color:rgb(34,34,34);text-decoration-line:none"></a><a href="https://www.google.com/intl/de/policies/privacy/" target="_blank" class="gmail-l9" style="color:rgb(34,34,34);text-decoration-line:none"></a><a href="https://www.google.com/gmail/about/policy/" target="_blank" class="gmail-l9" style="color:rgb(34,34,34);text-decoration-line:none"></a></div></div></div></div><div id="gmail-:1ns" class="gmail-ae3" style="float:left;width:267.632px;text-align:right"><div><div class="gmail-l6" style="padding-top:0px;font-size:0.75rem;color:rgb(95,99,104);letter-spacing:0.3px;line-height:20px"><div></div><span id="gmail-:1nm" class="gmail-l8 gmail-LJOhwe" tabindex="0" style="color:rgb(34,34,34)"></span></div></div></div><div style="clear:both"></div></div></div></td><td class="gmail-Bu gmail-yM" style="vertical-align:top;padding:0px;width:0px;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><div class="gmail-Bt" style="height:0px;overflow:hidden;width:0px"></div><div class="gmail-nH" style="width:0px"><div class="gmail-no" style="float:left"><div class="gmail-nH gmail-nn" style="min-height:1px;float:left;width:0px"></div></div></div></td></tr></tbody></table><br class="gmail-Apple-interchange-newline"></div></div>