<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">With apologies to Lyudmila, I am pretty certain that you have done something wrong, since the difference is too large. Unfortunately it is impossible to say based just upon the struct files. You should check that the RKMAX is the same in the two cases, which is the most likely reason. The other is that you did not properly check that the calculation had converged since the default only has 40 iterations which may not be enough.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Of course there are other things which are not appropriate with your structure such as the use of P1, fixing two layers and relaxing the top etc. However, these will not lead to a 0.8 eV difference.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 11, 2022 at 1:58 AM Gargee Bhattacharyya <<a href="mailto:bhattacharyya.gargee@gmail.com">bhattacharyya.gargee@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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"><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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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>