<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="">You can of course enlarge the number of k-points. But the grid size depends on what application you are targeting and it depends also on the size and type (metal/semiconductor/insulator) of your system. For band structure you can use 8x8x8 for Si. For a metal you will need a large grid. For optical or transport calculations you will need maybe 40x40x40, etc. You have to make tests to see how the properties are converging.</div><div class=""><br class=""></div><div class="">HTH</div><div class="">Best,</div><div class=""><br class=""><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 10 janv. 2021 à 03:45, singaravelan T R <<a href="mailto:trsingaravelan27@gmail.com" class="">trsingaravelan27@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=""><div dir="auto" class=""><div style="font-family:sans-serif;font-size:12.8px" dir="auto" class=""><div style="width:448px;margin:16px 0px" class=""><div dir="auto" class="">Dear all,</div><div dir="auto" class="">I asking this for third time any one please reply</div><div dir="auto" class=""><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Qn: If I perform k-point optimisation of silicon and obtained 4×4×4 is the best k point value. (Converged value)</div><div dir="auto" class="">After running scf calculation, if I am doing ' nscf ', should I double the k points for nscf. ?</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Eg: For scf if I have k-point as 4×4×4</div><div dir="auto" class=""> Then in case of 'nscf' the k -point should be 8×8×8.</div><div dir="auto" class="">Is it correct or wrong or when I can double the k ?point.</div><div dir="auto" class="">With thanks</div><div dir="auto" class="">Singaravelan T R</div></div></div><div style="height:0px" class=""></div></div><br class=""></div>
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