[Wien] Eigenvalue mix-up - large unit cells
Parker, David S.
parkerds at ornl.gov
Thu Oct 6 02:45:19 CEST 2011
Dear WIEN2K users:
Has anyone else experienced an apparent bug in WIEN (I am using WIEN_2010), which seems to occur
only for fairly large unit cells (nelectron > ~ 400), where eigenvalues are not properly sorted in spaghetti and
other programs - this leads to bands that are terribly jagged rather than smooth? Similar problems show up in the
case.energy_1, energy_2,( when these files are gathered together) when lapw1 is run in parallel, so this appears to be an lapw1 bug rather than spaghetti. Thanks in advance - David Parker
More information about the Wien
mailing list