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<span style="font-size: 13.3333px; -webkit-text-size-adjust: auto;">Dear All</span><br><blockquote class="iosymail"><div id="yiv6394221794"><div class="yiv6394221794yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr"><div dir="ltr"><pre style="color:rgb(0, 0, 0);font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap !important;">I'm attempting to calculate the adsorption energy Sulfur (Monolayer coverage= 0.444) in 4-layer slab of Ni2P(001).</pre><pre style="color:rgb(0, 0, 0);font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap !important;">The clean surface of Ni2P(001)(without Sulfur adsorbate) is converging well, but my problem is that the complex system (Sulfur + slab)is not converging even after 200 step. I've visualized the system in XcrysDen , and every thing looks fine.</pre><pre style="color:rgb(0, 0, 0);font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap !important;">Is there any distance regulation for placing multiple adsorbate atoms in the surface ?</pre><pre style="color:rgb(0, 0, 0);font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap !important;">Please help me , what is wrong with my input file attached ?</pre><pre style="color:rgb(0, 0, 0);font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap !important;"><br></pre><pre style="color:rgb(0, 0, 0);font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap !important;">Please find My input file ATTACHED</pre></div><br></div></div></div><blockquote></blockquote></blockquote>
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