<div dir="auto"><div>Inlined<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote"><div dir="ltr">On Sat, May 19, 2018, 4:28 AM pluto <<a href="mailto:pluto@physics.ucdavis.edu">pluto@physics.ucdavis.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Prof. Blaha, dead All,<br>
<br>
Thank you for recent answers, they solved my issues.<br>
<br>
I have another issue on position relaxation. I looked at UG and at <br>
README_5_3 mixer document, but this didn't solve my issues.<br>
I am trying to relax a symmetric 7 monolayer slab (5 layers for MgO with <br>
single Fe atoms on both sides, 12 atoms total) using the MSR1a method. I <br>
try to run commands such as<br>
runsp -fc 0.5 -ec 0.0001 -cc 0.001<br>
I see atoms slightly moving in *.struct file and after some iterations I <br>
have info in the *.dayfile that MSR1a is changed to MRS in *.inm file <br>
and the cycle converges.<br>
<br>
Now, even with -fc 0.01 I cannot get things symmetric, for Fe-O distance <br>
I keep getting around 2.139 A and 2.148 on opposite sides of the slab <br>
(optimized bulk lattice parameter of MgO is used for in-plane slab <br>
size). Is that the accuracy limit for positions?<br></blockquote></div></div><div dir="auto"><br></div><div dir="auto">If you correctly setup a symmetric slab, Wien2k would have made the Fe on both sides the same. If it did not, then you have made a mistake.</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Another issue is that when I am running ferromagnetic+SOC calculation <br>
for such relaxed structure then forces (printed at the end of *.scf <br>
file) become large again. Is that OK? Should I try position optimization <br>
with SOC (should be negligible effect for Fe)?<br></blockquote></div></div><div dir="auto"><br></div><div dir="auto">Forces are not implemented with SOC (they are wrong).</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Other questions:<br>
<br>
- Is there a difference between *.inm and *.inM files for MSR1a position <br>
optimization?<br></blockquote></div></div><div dir="auto"><br></div><div dir="auto">Yes</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
- How can I lock some atoms in position during structure optimization?<br></blockquote></div></div><div dir="auto"><br></div><div dir="auto">Fixing atomic positions is normally bad science based upon misunderstandings of optimisation.</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Best,<br>
Lukasz<br>
<br>
-- <br>
Dr. Lukasz Plucinski<br>
Group Leader, FZJ PGI-6<br>
Phone: +49 2461 61 6684<br>
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