<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false"><div dir="ltr" data-setdir="false"><font face="courier new, courier, monaco, monospace, sans-serif"><span style="margin: 0px; padding: 0px; border: 0px; font-stretch: inherit; font-size: 13.3333px; line-height: inherit; vertical-align: baseline; color: rgb(0, 0, 0);">Dear All</span><span style="color: rgb(0, 111, 201); font-size: 16px;"></span></font><pre style="color: rgb(0, 0, 0); font-size: 14px; margin-top: 0px; margin-bottom: 0px; white-space: pre-wrap !important;"><font face="courier new, courier, monaco, monospace, sans-serif">I'm attempting to calculate the adsorption energy Sulfur (Monolayer coverage= 0.444) in 4-layer slab of Ni2P(001).</font></pre><pre style="color: rgb(0, 0, 0); font-size: 14px; margin-top: 0px; margin-bottom: 0px; white-space: pre-wrap !important;"><font face="courier new, courier, monaco, monospace, sans-serif">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.</font></pre><pre style="color: rgb(0, 0, 0); font-size: 14px; margin-top: 0px; margin-bottom: 0px; white-space: pre-wrap !important;"><font face="courier new, courier, monaco, monospace, sans-serif">Is there any distance regulation for placing multiple adsorbate atoms in the surface ?</font></pre><pre style="color: rgb(0, 0, 0); font-size: 14px; margin-top: 0px; margin-bottom: 0px; white-space: pre-wrap !important;"><font face="courier new, courier, monaco, monospace, sans-serif">Please help me , what is wrong with my input file attached ?</font></pre><pre style="color: rgb(0, 0, 0); font-size: 14px; margin-top: 0px; margin-bottom: 0px; white-space: pre-wrap !important;"><font face="courier new, courier, monaco, monospace, sans-serif"><br></font></pre><pre style="color: rgb(0, 0, 0); font-size: 14px; margin-top: 0px; margin-bottom: 0px; white-space: pre-wrap !important;"><font face="courier new, courier, monaco, monospace, sans-serif">Please find My input file ATTACHED</font></pre></div><br></div></div></body></html>