<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="">The convergence threshold looks unreasonable, and so does the kinetic-energy cutoff (is it Si?)<div class="">Itβs always a good practice to play around with the parameter you use to develop your own feeling about what is is reasonable and what is not. In this matter, nobody can teach you better than yourself.</div><div class="">SB</div><div class=""><br class=""></div><div class="">PS: the code did not crash β it just informed you that you probably did something unreasonable ...<br class=""><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 14 May 2020, at 09:18, Fariba Islam <<a href="mailto:ezqhaz@gmail.com" class="">ezqhaz@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" 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="">task # 10<br class=""> from c_bands : error # 1<br class=""> too many bands are not converged</div><div class=""><font color="#222222" class=""><br class=""></font></div><div class=""><font color="#222222" class="">How can I solve? From suggestions found online, I have reduced the threshold and increased ecutwfc and ecutrho. </font></div><div class=""><font color="#222222" class="">Regards</font></div><div class=""><font color="#222222" class="">Fariba Islam</font></div><div class=""><font color="#222222" class="">Bangladesh University of Engineering and Technology</font></div></div>
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<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">β </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste β </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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