<div dir="ltr">The energy is not always a good measure. Do, for instance if the impurity is atom 1,<div> grep :POM001DN *scf<br></div><div><br></div><div>Is this oscillating or slowly changing? Check the other terms I suggested.</div><div><br></div><div>N.B., remember that you have periodic continuation in the surface plane, so unless you have a large supercell you are imposing FM ordering.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Feb 12, 2016 at 9:03 AM, Islam, Md F <span dir="ltr"><<a href="mailto:islamm@uta.edu" target="_blank">islamm@uta.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Prof. Marks,<br>
<br>
Thanks for your comments. The calculation is with single impurity, so there is no issue with FM or AFM alignment.<br>
I also chose the magnetization such that symmetry is not broken for in-plane or out-of-plane orientation. This particular<br>
calculation is done with Fe impurity but I have done the same set of calculations with Mn impurity on the same surface<br>
(Bi2Se3) without any problem. I agree that it doesn't guarantee a solution for all calculations but I just wanted to make<br>
sure I have explored all possibilities before give up on it. Here are some energies around which SCF is oscillating.<br>
<br>
<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79554107<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79537485<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79534902<br>
<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79494494<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79504374<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79510509<br>
<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79523383<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79548735<br>
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79554582<br>
<br>
This is going on for several weeks, so it doesn't look like converging slowly.<br>
<br>
Thanks,<br>
Fhokrul<br>
<br>
<br>
________________________________________<br>
From: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of Laurence Marks [<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>]<br>
Sent: Friday, February 12, 2016 7:49 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Energy convergence with spin-orbit<br>
<br>
I have only done a few -so calculations, but from the list they seem to lead to problems. A few suggestions:<br>
<br>
a) Check for user error when you setup the in plane calculation. Have you used the right symmetry reduction? This seems to be the most common issue.<br>
<br>
b) Check that you are using the patches for issues in initso that have been posted.<br>
<br>
c) Look if your calculation is oscillating or just veeeeeery slowly converging. You can do a grep on some of the moments such as :ORB, :POM, :SPI in case.scf. I have seen these only slowly converge as the occupied states change.<br>
<br>
d) Think carefully about the physics of your problem. Some time ago I did a test LDA+U calculation for a Ni (metal) surface. It did not converge, which was OK. In Wien2k you are solving a fixed-point problem, and always assuming that such a solution exists. I do not believe that anything guaruntees that a solution exists in all cases. ( This is different from doing a variational calculation.) Maybe with your distances your impurities want to have an AFM ordering in-plane, but you are preventing this.<br>
<br>
These are just guesses, without more information it is hard to know.<br>
<br>
---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
<br>
On Feb 12, 2016 06:19, "Islam, Md F" <<a href="mailto:islamm@uta.edu">islamm@uta.edu</a><mailto:<a href="mailto:islamm@uta.edu">islamm@uta.edu</a>>> wrote:<br>
Dear Wien2k users,<br>
<br>
I am trying to do a magnetic impurity calculation on a surface including spin-orbit coupling.<br>
I set the energy and charge convergence to 0.00001 and 0.001, respectively. The calculation is<br>
well converged if magnetization is in-plane but for out of plane magnetization it is not converging.<br>
While charge satisfies convergence criterion very well, the energy keeps oscillating near the 3rd/4th<br>
decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing seems to be working<br>
for about 2 months. For larger mixing, job crashes with QTL-B error. I would appreciate if you can<br>
give me some suggestion to resolve the problem.<br>
<br>
I am also wondering if anyone has done any anisotropy calculation with both self-consistent and<br>
non self-consistent methods and whether they give the same anisotropy energy.<br>
<br>
<br>
Thanks,<br>
Fhokrul<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div 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><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
</div>