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This is a continuation of my last email with the subject "calculation with lmbj potential" </div>
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<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">"In
principle, mBJ can not be applied to systems with vacuum or an</span><br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
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<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">interface
(see section "Modified Becke-Johnson potential (mBJ) for band</span><br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">gaps"
in the user's guide). An alternative is to use lmBJ as you did,</span><br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">but
convergence was not possible. Another possibility is to use mBJ, but</span><br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">by
fixing the value of grad(rho)/rho to some (maybe arbitrary) value</span><br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">(see
explanations in the UG).</span><br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
<br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">How
bad is the convergence with PBE+nlvdw? Are you also trying to relax</span><br style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
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<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">the
structure? Can you show the input files case.in0 and case.innlvdw?"</span><br>
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<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0"><br>
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<span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; display: inline !important; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">The
scf cycles of PBE+nlvdw shows the diverging nature of both charge and enrgy. </span></div>
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Here I am attcahing the case.in0 and case.innlvdw file.</div>
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