<div dir="ltr"><div>Dear all,</div><div><br></div><div><div class="gmail-nova-v-question-item__body"><div class="gmail-nova-v-question-item__stack gmail-nova-v-question-item__stack--gutter-m"><div class="gmail-nova-v-question-item__stack-item"><span><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-none gmail-nova-e-text--color-inherit" style="padding-right:0px"><span class="gmail-Linkify"><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-text">I
 am trying to calculate the electronic properties of van der Waals 
heterostructure, calculations go smoothly for self consistent (<a class="gmail-nova-e-link gmail-nova-e-link--color-inherit gmail-nova-e-link--theme-decorated" href="https://www.researchgate.net/deref/http%3A%2F%2Fscf.in" target="_blank" rel="noopener">scf.in</a>)
 but for nscf calculations I encountered an error     "Error in 
routine efermig (1):  internal error, cannot bracket Ef". i tried to 
play with nbnd and cutoff energy and also with mixing beta but every 
time i got the same error. </div><div class="gmail-nova-e-text gmail-nova-e-text--size-m gmail-nova-e-text--family-sans-serif gmail-nova-e-text--spacing-s gmail-nova-e-text--color-inherit gmail-redraft-text">I am attaching the <a class="gmail-nova-e-link gmail-nova-e-link--color-inherit gmail-nova-e-link--theme-decorated" href="https://www.researchgate.net/deref/http%3A%2F%2Fnscf.in" target="_blank" rel="noopener">nscf.in</a> and nscf.out file herewith, please help me to resolve the issue.</div></span></div></span></div></div></div><div class="gmail-nova-v-question-item__footer-actions"><div class="gmail-nova-o-pack gmail-nova-o-pack--gutter-m gmail-nova-o-pack--width-auto gmail-nova-o-pack--vertical-align-middle"><div class="gmail-nova-o-pack__item gmail-nova-v-question-item__footer-button-group"><div class="gmail-nova-c-button-group gmail-nova-c-button-group--gutter-m gmail-nova-c-button-group--orientation-horizontal gmail-nova-c-button-group--width-auto gmail-nova-v-question-item__actions"><div class="gmail-nova-c-button-group__item"><div class="gmail-nova-c-button-group gmail-nova-c-button-group--gutter-m gmail-nova-c-button-group--orientation-horizontal gmail-nova-c-button-group--width-auto"><div class="gmail-nova-c-button-group__item"><a class="gmail-nova-c-button gmail-nova-c-button--align-center gmail-nova-c-button--radius-m gmail-nova-c-button--size-s gmail-nova-c-button--color-blue gmail-nova-c-button--theme-ghost gmail-nova-c-button--width-auto" href="https://www.researchgate.net/post/Problem_in_calculations_of_nscf_for_vdW_structure?_ec=topicPostOverviewAuthoredQuestions&isAnswerFieldFocused=true&_sg=yhR_UICF6NLex8DhvKQXc9mzE-c58CVPKXDFWxsLRLW2ZfL1hTZvDWR6iCzLPSfRVw"><span class="gmail-nova-c-button__label"><br></span></a></div></div></div></div></div></div></div></div><div><br></div><div><br></div><div><br></div><div><br></div><div>Regards:<br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div><div>Shivani Saini<br></div>Research Scholar<br></div>Dept. of Applied Science<br></div>Indian Institute of Information Technology, Allahabad <br></div></div></div></div>