<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="">Fariba: luck is no substitute for practice & understanding.<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 14 May 2020, at 16:34, Fariba Islam <<a href="mailto:ezqhaz@gmail.com" class="">ezqhaz@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">Initially it was 1e-8 but nscf calculation was crashing. So I searched for a solution and in ResearchGate I found that in order to solve this I need to decrease conv threshold or increase ecutwfc. That is why I increased it to such high values gradually. But didn’t have any luck.<br class=""><br class="">On Thursday, May 14, 2020, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" class="">degironc@sissa.it</a>> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF" class=""><p class=""><tt class="">do you really need conv_thr=1e-20 ?</tt></p><p class=""><tt class="">stefano</tt><br class="">
</p>
<div class="">On 14/05/20 09:18, Fariba Islam wrote:<br class="">
</div>
<blockquote type="cite" 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>
<br class="">
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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="">— </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 — </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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