<div dir="ltr"><div><div><div>Hi Bahadir,<br><br></div>Thank you for assistance, I have attached the input file.<br><br></div>Kind regards<br></div>N. Malaza<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt <span dir="ltr"><<a href="mailto:bsalmankurt@gmail.com" target="_blank">bsalmankurt@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><span style="font-family:arial narrow,sans-serif">Dear </span><span name="Nkosinathi Malaza"><span style="font-family:arial narrow,sans-serif"><span style="font-weight:normal">Nkosinathi</span></span>,<br><br></span></div><span style="font-weight:normal"><span name="Nkosinathi Malaza">It seems the problem occured in iterations. Can you give us input file?</span></span><span style="font-weight:normal"><span name="Nkosinathi Malaza"></span></span><b><span style="font-weight:normal"><span name="Nkosinathi Malaza"><br><br></span></span></b></div><span style="font-weight:normal"><span name="Nkosinathi Malaza">pls reduce mixing_beta to 0.3 or lower. also change mixing_mode to local_TF and add a few extra bands.</span></span><b><span style="font-weight:normal"><span name="Nkosinathi Malaza"><br><br></span></span></b></div><div><span name="Nkosinathi Malaza"><b><span style="font-weight:normal">bests</span></b><br></span></div><div><span name="Nkosinathi Malaza"><span style="font-weight:normal">Bahadir</span><br></span></div><span name="Nkosinathi Malaza"></span></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza <span dir="ltr"><<a href="mailto:nuttymalaza@gmail.com" target="_blank">nuttymalaza@gmail.com</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div><div><div><div>Dear family,<br><br></div>I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O atoms. When I do introduce the ESM on the system it does not finish running.<br><br></div>I have attached the output file.<br><br></div>Kind regards<br></div>N. Malaza<br></div>
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