<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="">As a starting value you can use the largest one among those reported in the pseudopotentials that you are using.</div><div class=""><br class=""></div><div class="">Then you will have to test the convergence of your calculations (by varying this value, probably upward), based on the total energy or the properties you are interested in.</div><div class=""><br class=""></div><div class="">Note also that you will have to test the convergence with respect to the grid of k-points.</div><div class=""><br class=""></div><div class="">Best,</div><div class=""><br class=""></div><div class=""><br class=""><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 26 juil. 2020 à 11:54, Satyasiban Dash ph19d005 <<a href="mailto:ph19d005@smail.iitm.ac.in" class="">ph19d005@smail.iitm.ac.in</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="auto" class="">Dear QE experts,<div dir="auto" class=""><br class=""></div><div dir="auto" class="">I am a beginner in QE. I am a little confused about choosing an intial value for ecutwfc in case its a molecule having multiple different atoms. Please suggest me what can do to choose ecutwfc value in the intial scf calculation?</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Thanks..</div></div>
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