Several other points: 1) It appears that you did not to follow the standard initiation. Your atom positions have errors, for instance atom 2 is ATOM -2: X=0.77850183 Y=0.75000002 Z=0.15072562 and should be ATOM -2: X=0.77850183 Y=0.75000000 Z=0.15072562 This can matter. With this corrected Wien will (properly) switch axes to put the mirror down z.
2) It looks like you used a non-standard energy in lstart, to avoid core leaking. These are warnings, and you should not adjust too much particularly when you have a complex structure with (perhaps) inaccurate atomic positions. I suggest just using -7, your use of -10 (?) was not needed. 3) Beware that Vasp can reduce symmetry inappropriately. I would start of with the published Pnma symmetry and occupy one of the Fe sites and one of the Sn sites. 4) You will need to look into the magnetism. I don't know if this is ferromagnetic or anti-ferromagnetic. If the later you will need to break the symmetry appropriately (carefully). 5) I doubt that you will get meaningful results unless you use either -eece or +U for the Fe sites. On Tue, Feb 4, 2020 at 9:25 AM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Does the problem happen in the first scf cycle or later on ??? > > If it is later, make sure :NEC01 is ok in the scf fle. > > Check case.scf1 to see where the actual E-parameters for atom 5 l=2 are. > If the E-parameters for APW and for the LO are too close ---> ghostbands > > > Are you sure you need the Sn-s semicore states ?? > > > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI 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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