Two questions: a) Is it also wrong with 16.1? That had some accuracy improvements. b) Is it still wrong when you increase the XC (over)sampling in case.in0? Fundamentally the x & y axes are different from z in the LM expansion.
N.B., numerical noise can be larger than one thinks. On Tue, Jun 27, 2017 at 1:31 PM, mazin <ma...@nrl.navy.mil> wrote: > Hi, > > I am running a pretty standard calculation for the BaFe2As2 > superconductor; have done zillions of those before. For testing > purposes, I wanted to plot bands for the double-cell AF structure > (.struct attached), but for the nonmagnetic case and, again, I do think > I did the same before with no problems. Now I am using the 14.2, and it > may be that I had used other versions before. > Without magnetism, this structure is equivalent to I4/mmm (and WIEN2k > does find this symmetry, if both Fe are made equivalent), so the > resulting band must, up to numerical noise, possess full tetragonal > symmetry. Yet, the bands along Gamm-X and Gamm-Y are noticeably > different (note that in this setting X=(1,0,0), but Y=(0,0,1)). > If I use the conventional cell (doubled, Pccm), the resulting bands have > proper symmetry - even though the underlying unit cell is orthorhombic. > So, the problem appears if the cell is base-centered. > > Thanks! -- 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 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