<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:1120px"><div class="gmail-"><div id="gmail-:18w" class="gmail-ii gmail-gt" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-:18x" class="gmail-a3s gmail-aiL gmail-msg3558036828404177677" 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 lang="FR" style="overflow-wrap: break-word;"><div class="gmail-m_3558036828404177677WordSection1"><p class="MsoNormal">I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter.</p><p class="MsoNormal">I relaxed the symmetry slab of 34 atoms then I'm running SCF calculation but when I’m running in hp.x I find this :</p><p class="MsoNormal">Missing chi element for: na=    32  nb=    19  dist=   6.103609<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">     Missing chi element for: na=    32  nb=    22  dist=   6.154417<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">     Missing chi element for: na=    32  nb=    34  dist=   9.335406<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">     Missing chi element for: na=    34  nb=    20  dist=   8.721532<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">     Missing chi element for: na=    34  nb=    23  dist=  10.355784<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">     Missing chi element for: na=    34  nb=    24  dist=  10.355784<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">     Missing chi element for: na=    34  nb=    30  dist=   9.947637<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">     Missing chi element for: na=    34  nb=    32  dist=   9.335406<u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal"> <u></u><u></u></p><p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></p><p class="MsoNormal">     Error in routine reconstruct_full_chi (1):<u></u><u></u></p><p class="MsoNormal">     Reconstruction problem: some chi were not found<u></u><u></u></p><p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><u></u> <u></u></p></div></div><div class="gmail-yj6qo"></div><div class="gmail-adL"></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"><div id="gmail-:18v"><table class="gmail-cf gmail-wS" role="presentation" style="border-collapse:collapse"><tbody><tr><td class="gmail-amq" style="padding:0px 16px;vertical-align:top;width:44px"><img id="gmail-:me_3" name=":me" src="https://lh3.googleusercontent.com/a-/AOh14GgK3_3VvG6N0BAvJU0qYserAnBe2FiHuKliKV-t=s40" class="gmail-ajn gmail-bofPge" style="display: block; width: 40px; height: 40px; border-radius: 50%;"></td><td class="gmail-amr" style="padding:0px;width:1120px"><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-:191" role="link" 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">Répondre</span><span id="gmail-:1ae" role="link" tabindex="0" class="gmail-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