<div dir="ltr"><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">Dear Developers, </div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on slurm cluster. I am <span style="font-family:Arial,Helvetica,sans-serif">using the following command in my slurm job script:</span> </div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><b>run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt</b><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">I am trying to compare barrier height for N2 dissociation on the Ru (0001) surface. Using GPAW, previously I have optimized N2 adsorbed Ru slab with N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N distance <span style="font-family:Arial,Helvetica,sans-serif">2.701 Å using K mesh 3*6*1. I have calculated the energy difference as: <b>1.39 eV.</b> My question is:</span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif">1. When I am running scf calculation with the optimized structures and comparing the energy difference, I am not getting the same. I have used the same two structures and used 3*6*1 non shifted K mesh. The total energy difference I found was : 0.0416 Ry = <b>0.57 eV</b></span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif">I am using non-spin polarized calculations and using LDA exchange functional. </span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif">The initial structure (</span>N2 adsorbed Ru<span style="font-family:Arial,Helvetica,sans-serif">) and final structure (</span>2N adsorbed Ru<span style="font-family:Arial,Helvetica,sans-serif">) are attached herewith. </span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small">It would be helpful if you let me know whether I have done anything wrong in the calculation so that I can compare the energy difference GPAW and Win2k.<span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif">Kind regards</span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><span style="font-family:Arial,Helvetica,sans-serif">Gargee</span></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:arial,sans-serif;font-size:small"><br></div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr">Kind regards<br><div>Gargee Bhattacharyya<br></div><div><span><div style="margin:0px;font-size:13px;font-family:Arial,sans-serif;color:rgb(32,31,30);text-align:start;background-color:rgb(255,255,255)">
<span style="margin:0px;font-size:small;font-family:Arial,Helvetica,sans-serif;color:black">Postdoctoral Fellow<br></span></div>
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<div style="margin:0px;color:black"><font size="2" face="Arial,Helvetica,sans-serif">Department of Physics and Astronomy</font></div>
<div style="margin:0px;color:black"><font size="2" face="Arial,Helvetica,sans-serif">Aarhus University<br>
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<div style="margin:0px;color:black"><span style="margin:0px;font-size:small;font-family:Arial,Helvetica,sans-serif">Ny Munkegade 120</span></div>
<div style="margin:0px;color:black"><span style="margin:0px;font-size:small;font-family:Arial,Helvetica,sans-serif">8000 Aarhus C <br></span></div><div style="margin:0px;color:black"><span style="margin:0px;font-size:small;font-family:Arial,Helvetica,sans-serif">Denmark<br></span></div>
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