Yes. I checked and I am 99% certain that you can add -dm which will then give this information. You may be able to see something similar by doing a grep on :QTL001 (or another number), although that is harder to decipher.

I have noticed that with -so swinging the occupation from one d-orbital to another when they have very similar energies can be slow. I can rationalize this with an argument that the mixer is a linear model and a rotation of the d-orbital occupancies is non-linear, but this is waving my hands. Quite often it looks like the iterations are not doing anything if you just look at :DIS or :ENE, but a deeper look at other metrics (:CTO sometimes or the magnetism) shows that it is slowly changing. Someone else may have a better idea. This is all I can suggest based upon partial knowledge. On Fri, Feb 12, 2016 at 9:41 AM, Islam, Md F <isl...@uta.edu> wrote: > I have checked :ORB, :POM, :SPI as you suggested but case.scf doesn't seem > to have any of those listed in it (doesn't return anything). I think :ORB > works > only if the calculation is done with LDA+U but my calculation is without U. > > Thanks, > Fhokrul > > > ________________________________________ > From: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [ > l-ma...@northwestern.edu] > Sent: Friday, February 12, 2016 9:14 AM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Energy convergence with spin-orbit > > The energy is not always a good measure. Do, for instance if the impurity > is atom 1, > grep :POM001DN *scf > > Is this oscillating or slowly changing? Check the other terms I suggested. > > N.B., remember that you have periodic continuation in the surface plane, > so unless you have a large supercell you are imposing FM ordering. > > On Fri, Feb 12, 2016 at 9:03 AM, Islam, Md F <isl...@uta.edu<mailto: > isl...@uta.edu>> wrote: > 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<mailto: > wien-boun...@zeus.theochem.tuwien.ac.at> [ > wien-boun...@zeus.theochem.tuwien.ac.at<mailto: > wien-boun...@zeus.theochem.tuwien.ac.at>] On Behalf Of Laurence Marks [ > laurence.ma...@gmail.com<mailto: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 > ><mailto: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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at > ><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto: > Wien@zeus.theochem.tuwien.ac.at>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu<http://www.numis.northwestern.edu> > Corrosion in 4D: MURI4D.numis.northwestern.edu< > 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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: 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

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