<div dir="auto"><div>Oops, I missed the RMTs -- as almost always, Peter is right.<div dir="auto"><br></div><div dir="auto">N.B., In this case the constraints mode should work. If you run into problems contact Peter or me -- this mode is still a bit experimental, not automated.<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">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><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 11, 2022, 12:20 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>Well, the main explanation is quite simple: Of course you have to
use IDENTICAL RMTs for the 2 calculations.</p>
<p>I can see 1.97 and 2.23 for Ru and 1.61 and 1.17 for N. <br>
</p>
<p>This is as if you would use 2 different pseudopotentials and
compare the energies.</p>
<p>Since the N2 forces you to use small N spheres, you have to use
them allways. The Ru should be chosen according to the minimum
distances. Everything between 2.0 and 2.2 is probably fine.</p>
<p>I'd even start with RKmax=5.5, but eventually increase it to 6 or
6.5 later to check if the total energy difference remains
constant.<br>
</p>
<p>In addition your cell is "funny". Why would you use such a
rectangular cell with 20 and 10 bohr ???</p>
<p>And, as already mentioned by L.Marks, in WIEN2k it is much more
efficient to use slabs with inversion symmetry, which can be
easily obtained by putting the N atoms on both sides of the slab.</p>
<p>You probably started with a GPAW structure, but WIEN2k has very
nice tools to make such calculations.</p>
<p>You should first optimize the bulk Ru structure (at least the
volume). Using the lowest energy structure you can easily create
surface slabs with x supercells (to start with I'd suggest a
3x3x2 or 3x3x3 supercell), and then put a N2 molecule by hand on
both sides of the slab keeping inversion symmetry.</p>
<p>run_law -fc 10; save unrelaxed; run_lapw -min; save relaxed</p>
<p>In the same directory, you could now</p>
<p> i) manually move the 2 N atoms apart and do the same steps as
before</p>
<p>ii) use the "constraints" option of mixer to increase the N-N
distance to a large (desired) value. This option even allows you
to get the barrier height, not just the energy of the starting and
final structures. It may need some fine-tuning of some input
parameters, but when you watch the N-N distances (and the
energies) during the run you should be able to make it.</p>
<p>Regards</p>
<p>Peter Blaha<br>
</p>
<div>Am 11.05.2022 um 08:57 schrieb Gargee
Bhattacharyya:<br>
</div>
<blockquote type="cite">
<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" 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>
<div dir="ltr" style="margin:0px;font-size:15px;font-family:Calibri,Arial,Helvetica,sans-serif;color:rgb(32,31,30);text-align:start;background-color:rgb(255,255,255)"><font size="2" face="Arial,Helvetica,sans-serif">
</font>
<div style="margin:0px;font-size:13px;font-family:Arial,sans-serif"><font style="color:rgb(34,34,34)" size="2" face="Arial,Helvetica,sans-serif"><span style="margin:0px;color:black"></span></font>
<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>
</font></div>
<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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<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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