<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="">Hello,<div class=""><br class=""></div><div class="">The criteria you chose look wierd and overly tight: conv_thr=1e-20 and ecutwfc=200 ecutrho=800. They are unusual parameters for common calculations.</div><div class=""><br class=""></div><div class="">Have you run the examples given with the QE distribution to get acquainted to ab initio techniques? They are helpful when starting ab initio calculations.</div><div class=""><br class=""></div><div class="">Regarding your question, browse the QE mailing-list, as this question as been asked many, many times:</div><div class=""><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/" class="">https://www.mail-archive.com/users@lists.quantum-espresso.org/</a></div><div class=""><br class=""></div><div class="">HTH,</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); 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="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 - 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><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 13 mai 2020 à 21:18, Fariba Islam <<a href="mailto:ezqhaz@gmail.com" class="">ezqhaz@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class="">Dear all,<div class="">My conv_thr=1e-20 and ecutwfc=200 ecutrho=800</div><div class="">My nscf calculation is crashing with the error </div><div class=""><br class=""></div><div class=""><span style="color:rgb(34,34,34)" class="">task # 10</span><br style="color:rgb(34,34,34)" class=""><span style="color:rgb(34,34,34)" class=""> from c_bands : error # 1</span><br style="color:rgb(34,34,34)" class=""><span style="color:rgb(34,34,34)" class=""> too many bands are not converged</span></div><div class=""><font color="#222222" class=""><span style="caret-color: rgb(34, 34, 34); -webkit-tap-highlight-color: rgba(26, 26, 26, 0.301961);" class=""><br class=""></span></font></div><div class=""><font color="#222222" class=""><span style="caret-color: rgb(34, 34, 34); -webkit-tap-highlight-color: rgba(26, 26, 26, 0.301961);" class="">How can I solve ?<br class=""></span></font><br class="">On Tuesday, May 12, 2020, Fariba Islam <<a href="mailto:ezqhaz@gmail.com" class="">ezqhaz@gmail.com</a>> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class="">Thanks</div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 12, 2020 at 12:41 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><div dir="ltr" class="">On Tue, May 12, 2020 at 7:08 AM Fariba Islam <<a href="mailto:ezqhaz@gmail.com" target="_blank" class="">ezqhaz@gmail.com</a>> wrote:<br class=""></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><div class="">I wrote the following code for nscf calculation of a silicon supercell. Why do I get <br class=""></div></div></blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><div class="">"c_bands: 2 eigenvalues not converged<br class=""></div> c_bands: 1 eigenvalues not converged...." in my output file and the calculation is not stopping</div></blockquote><div class=""><br class=""></div><div class="">if it is not stopping, there is no problem. In a scf calculation, the iterative diagonalization starts from wavefunctions computed at the previous scf step and usually converges quickly. The maximum number of internal iterations is thus small (20 if I remember correctly). In a non-scf calculation, there isn't such a good starting point and iterative diagonalization sometimes does not converge for all eigenvalues in 20 iterations, but it is usually sufficient to repeat the diagonalization.</div><div class=""><br class=""></div><div class="">Paolo<br class=""></div><div class=""> <br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><div class="">&control<br class=""> calculation = 'nscf'<br class=""> restart_mode='from_scratch'<br class=""> prefix = 'si_b'<br class=""> outdir='./tmp/'<br class=""> pseudo_dir='../pseudo/'<br class="">/<br class="">&system<br class=""> ibrav=2, celldm(1) = 20.8218, <br class=""> nat=16, ntyp=1,<br class=""> ecutwfc=40<br class=""> ecutrho=160<br class=""> noinv=.true.<br class=""> nosym=.true.<br class=""> occupations='smearing' , smearing='gaussian',degauss=0.<wbr class="">005<br class="">/<br class="">&electrons<br class=""> conv_thr=1e-8<br class="">/<br class="">ATOMIC_SPECIES<br class=""> Si 28.0855 Si_ONCV_PBE-1.0.upf<br class=""><br class="">ATOMIC_POSITIONS (alat)<br class="">Si 0.000000 0.000000 0.000000<br class="">Si -0.374989 0.375011 0.375011<br class="">Si -0.250000 0.250000 0.000000<br class="">Si -0.624989 0.625011 0.375011<br class="">Si 0.000000 0.250000 0.250000<br class="">Si -0.374989 0.625011 0.625011<br class="">Si -0.250000 0.500000 0.250000<br class="">Si -0.624989 0.875011 0.625011<br class="">Si -0.250000 0.000000 0.250000<br class="">Si -0.624989 0.375011 0.625011<br class="">Si -0.500000 0.250000 0.250000<br class="">Si -0.874989 0.625011 0.625011<br class="">Si -0.250000 0.250000 0.500000<br class="">Si -0.624989 0.625011 0.875011<br class="">Si -0.500000 0.500000 0.500000<br class="">Si -0.874989 0.875011 0.875011<br class=""><br class="">K_POINTS {automatic}<br class="">12 12 12 0 0 0<br class=""></div></div>
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