Dear Professor Marks, Thanks for your response. Indeed, yes, I have an orthorhombic structure of Ni-B which is non-magnet, and to see how the orthorhombic structure would affect on the magnetization of Ni, I replaced the B atoms by Ni, so that, I have an artificial orthorhombic structure of pure Ni. Then without optimization of the system I calculated the magnetization of the atoms in a spin-polarized manner.
Best regards, Alex On Tue, Apr 25, 2017 at 3:56 PM, Laurence Marks <[email protected]> wrote: > If the atoms are supposed to be the same by symmetry, if you have > setup the calculation right they are the same as Wien2k exploits > symmetry. If, however, you are calculating in some lower symmetry for > some reason (e.g. imprecise atomic positions, not accepting the > structure changes Wien2k finds) it is easy to have slightly different > values unless you use a very high convergence -- and even then the > results may slightly break symmetry. > > It sounds like you are not using the correct symmetry, if these atoms > are really the same.... > > On Tue, Apr 25, 2017 at 7:59 AM, Alex <[email protected]> wrote: > > > > Dear all, > > > > I have calculated the magnetization by normal spin-polarized DFT for the > > structure of my interest in which some atoms are supposed to be identical > > based on symmetry and coordination number, so that one expects to get a > > fully identical magnetization for those atoms as well via DFT, am I > right, > > please? > > What I get for three identical atoms in my system are as follow 0.463, > > 0.472, 0.483 (\mu_B), which have a tiny difference respect to each other > in > > contrast to my initial expectation, now, I was wondering if the tiny > > difference is due to some artifacts of some probable integrations in > > calculations so that, they are fine and I still can call them identical > > atoms, OR, there is a problem in my calculations and you also expect to > get > > identical magnetization for them? > > > > Thanks for your response. > > > > Regards, > > Alex > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what > nobody else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html >
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