[Wien] Eigenvalue mix-up - large unit cells

[Parker, David S.]

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

[Wien] Eigenvalue mix-up - large unit cells

[Laurence Marks]

I have not run spaghetti at these sizes, but have done many other larger
calculations so this is not a lapw1 bug.
On Oct 5, 2011 7:45 PM, Parker, David S. parkerds at ornl.gov wrote:
 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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