<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">All right, thank you for the clarification.<div class=""><br class=""></div><div class="">Best,</div><div class="">Pascal</div><div class=""><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); 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color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><span class="" style="font-size: 16pt; font-family: Mistral;">Pascal Boulet</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="Lucida Handwriting" class=""><span class="" style="font-size: 21px;">—</span></font></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="verdana" class=""><span class="" style="font-size: 12px; line-height: 22px;">Email : </span></font><font color="#22bbea" face="verdana" class=""><span style="font-size: 12px; line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></div><div class="" style="font-size: 14px;"><br class=""></div></div></div></div></div></div></div></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 25 janv. 2021 à 19:46, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" class="">pblaha@theochem.tuwien.ac.at</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div class=""><blockquote type="cite" class="">So in step 2 when I change the grid, should I use both -redklist and -newklist or only -redklist?<br class="">As I understand, redklist is for using a reduced k-mesh for HF while a larger one is used for the LDA/GGA functional. So then what is the meaning of newklist and its usage?<br class=""></blockquote><br class="">When you create a k-mesh for hybrid-DFT, the script always asks for the k-mesh AND if you want to to use a reduced k-mesh too.<br class=""><br class="">Depending on this selection, you always have to use/ don't have to use -redklist.<br class=""><br class="">The -newklist option is just an option to tell the program that in the FIRST new iteration, it should use the "old" hf-vectors when you calculate the HF potential for each new k-point. Otherwise it would try to read the old hf-vectors, but find out that they are NOT on the new k-mesh and stops.<br class=""><br class="">Remember: for HF you need an old case.vectorhf in order to calculate new eigenvalues. By default, the k-mesh of the new calculation and the old case.vectorhf must be identical (or could be a reduced one with -redklist).<br class="">When you create a new k-mesh, the code needs to know that the old vectorhf files are on a certain k-mesh and -newklist does it.<br class=""><br class=""><blockquote type="cite" class="">Thanks,<br class="">Pascal<br class="">Pascal Boulet<br class="">—<br class="">/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/<br class="">University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE<br class="">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">Email : pascal.boulet@univ-amu.fr</a> <<a href="mailto:pascal.boulet@univ-amu.fr" class="">mailto:pascal.boulet@univ-amu.fr</a>><br class=""><blockquote type="cite" class="">Le 24 janv. 2021 à 17:07, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" class="">pblaha@theochem.tuwien.ac.at</a> <<a href="mailto:pblaha@theochem.tuwien.ac.at" class="">mailto:pblaha@theochem.tuwien.ac.at</a>>> a écrit :<br class=""><br class="">Maybe you made some errors when describing your procedure but in step<br class="">2) you do NOT have -redklist<br class="">but in run_bandplothf you have -redklist ?????<br class=""><br class="">This is not ok.<br class=""><br class="">Am 24.01.2021 um 00:32 schrieb pboulet:<br class=""><blockquote type="cite" class="">Dear all,<br class="">I am trying to run a band structure calculation but it fails with the error message ‘end-of-file during read of Cu3SbS4_nb50_k121212.weighthf_rbz’. This file is indeed empty (created during the reading process I suppose).<br class="">I have followed the steps:<br class="">1. run SCF with hybrid funct.: run_lapw -p -hf -redklist -mode1 -it -ec 0.00001 -cc 0.001 -i 40<br class="">with a k-mesh 12x12x12 and a reduced one 2x2x2 (8 k-points)<br class="">2. run a 1-step calculation with hybrid and more k-points: run_lapw -p -hf -newklist -mode1 -it -i 1<br class="">newklist is 6x6x6 (28 k-points)<br class="">3. prepare case.klist_band (bcc template) and case.insp, and run run_bandplothf_lapw -p -redklist -mode1 -qtl<br class="">I have saved the files (save_lapw -d) in specific folders at each steps.<br class="">The :log file contains:<br class="">(x) lapw1 -band -p<br class="">(x) hf -band -p -mode1 -redklist<br class="">(x) lapw2 -hf -band -qtl<br class="">What is wrong in this procedure?<br class="">Thank you for your help,<br class="">Best regards,<br class="">Pascal Boulet<br class="">—<br class="">/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/<br class="">University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE<br class="">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">Email :pascal.boulet@univ-amu.fr</a> <<a href="mailto:pascal.boulet@univ-amu.fr" class="">mailto:pascal.boulet@univ-amu.fr</a>><<a href="mailto:pascal.boulet@univ-amu.fr" class="">mailto:pascal.boulet@univ-amu.fr</a> <<a href="mailto:pascal.boulet@univ-amu.fr" class="">mailto:pascal.boulet@univ-amu.fr</a>>><br class="">_______________________________________________<br class="">Wien mailing list<br class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">Wien@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">mailto:Wien@zeus.theochem.tuwien.ac.at</a>><br class=""><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br class="">SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" class="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" class="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br class=""></blockquote><br class="">--<br class="">--------------------------------------------------------------------------<br class="">Peter BLAHA, Inst.f. 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