[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




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