Hi Prof. Marks,
Thanks for your comments. The calculation is with single impurity, so there
is no issue with FM or AFM alignment.
I also chose the magnetization such that symmetry is not broken for in-plane or
out-of-plane orientation. This particular
calculation is done with Fe impurity but I have done the same set of
calculations with Mn impurity on the same surface
(Bi2Se3) without any problem. I agree that it doesn't guarantee a solution for
all calculations but I just wanted to make
sure I have explored all possibilities before give up on it. Here are some
energies around which SCF is oscillating.
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79554107
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79537485
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79534902
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79494494
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79504374
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79510509
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79523383
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79548735
:ENE : ********** TOTAL ENERGY IN Ry = -2381169.79554582
This is going on for several weeks, so it doesn't look like converging slowly.
Thanks,
Fhokrul
________________________________________
From: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks
[laurence.ma...@gmail.com]
Sent: Friday, February 12, 2016 7:49 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit
I have only done a few -so calculations, but from the list they seem to lead to
problems. A few suggestions:
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.
b) Check that you are using the patches for issues in initso that have been
posted.
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.
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.
These are just guesses, without more information it is hard to know.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else
has thought"
Albert Szent-Gyorgi
On Feb 12, 2016 06:19, "Islam, Md F" <isl...@uta.edu<mailto:isl...@uta.edu>>
wrote:
Dear Wien2k users,
I am trying to do a magnetic impurity calculation on a surface including
spin-orbit coupling.
I set the energy and charge convergence to 0.00001 and 0.001, respectively. The
calculation is
well converged if magnetization is in-plane but for out of plane magnetization
it is not converging.
While charge satisfies convergence criterion very well, the energy keeps
oscillating near the 3rd/4th
decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing
seems to be working
for about 2 months. For larger mixing, job crashes with QTL-B error. I would
appreciate if you can
give me some suggestion to resolve the problem.
I am also wondering if anyone has done any anisotropy calculation with both
self-consistent and
non self-consistent methods and whether they give the same anisotropy energy.
Thanks,
Fhokrul
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