Yup, this can happen. A few ideas: a) Turn off MSR1a for a bit and converge somewhat the density. It can be dangerous to run MSR1a when :DIS is large (e.g. 2.0). Don't overconverge, e.g. just bring it down to something like -cc 0.1.
b) Add an f-state in case.in1 high above E_F, e.g. at 1.5 to try and avoid getting the f states occupied. A "deep" problem is whether you have a reasonable model for the oxide surface, or if it is physically unrealistic. A structure which is unreasonable, for instance would require La2+ for valence neutrality will never converge to anything reasonable in my experience. And, as I mentioned before, structures with inversion symmetry in my experience are much better behaved than those without. While you may have more atoms because you only have real components of the PW's they can be smaller calculations than ones without inversion symmetry. On Thu, Nov 19, 2015 at 11:27 AM, Elias Assmann <elias.assm...@gmail.com> wrote: > Hi List, > > I have a big calculation running with MSR1a (one of those oxide surfaces > I asked about earlier). After a while, it stopped due to touching > spheres, so I used clminter with `setrmt -r 3' and restarted. After 130 > more iterations, the calculation stops with a QTL-B error > > QTL-B VALUE .EQ. 9.42627 in Band of energy -0.21251 ATOM= > 129 L= 3 > :WARN : QTL-B value eq. 29.45 in Band of energy -0.35946 ATOM= 134 > L= 3 > > Now, atom 134 is a La and its f-states should be *empty*. And so they > were for most of the calculation, but ~30 iterations after clminter, > they start to be full (they pretty much jump from 0 to 7/spin, here is a > plot: <http://i.imgur.com/DZavhiq.png>; the scale goes to 7). > > This actually runs (with some oscillations) for ~100 iterations, then > the QTL-B error happens. > > What could be the cause of this? > > The R-MT for La is 2.28, before the clminter it was 2.35. ‘scf1’ section: > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La lo > :e__0134: OVERALL ENERGY PARAMETER IS 0.2434 > OVERALL BASIS SET ON ATOM IS LAPW > :E0_0134: E( 0)= -2.9884 E(BOTTOM)= -3.787 E(TOP)= -2.190 4 > 5 177 > APW+lo > :E0_0134: E( 0)= 0.6434 > LOCAL ORBITAL > :E1_0134: E( 1)= -1.5836 E(BOTTOM)= -2.710 E(TOP)= -0.457 3 > 4 218 > APW+lo > :E1_0134: E( 1)= 0.6434 > LOCAL ORBITAL > :E2_0134: E( 2)= 0.2434 E(BOTTOM)= -0.980 E(TOP)= -200.000 2 > -1 175 > APW+lo > > > Thanks, > > Elias > > -- > Elias Assmann > Institute of Theoretical and Computational Physics > TU Graz ⟨https://itp.tugraz.at/⟩ > > -- 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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