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We corrected some bugs in Krylov between the two version, that could be it. Try using RecursionSelfEnergy in both versions and see if that matches closer.
Not without more details. But some defaults changed between these versions.
configuration = nlread('D:/hsj/0304/para00133.nc', object_id='gID000')[0]
# -------------------------------------------------------------
# Transmission spectrum
# -------------------------------------------------------------
transmission_spectrum = TransmissionSpectrum(
configuration=configuration,
energies=numpy.linspace(-2,2,101)*eV,
kpoints=MonkhorstPackGrid(3,3),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*eV,
self_energy_calculator=KrylovSelfEnergy(),
)
nlsave('para00133ts.nc', transmission_spectrum)
nlprint(transmission_spectrum)It may be some local problem on the cluster, or possibly you ran out of memory. Try running again, if the problem appears in the same place make sure you are running only one MPI process / node. You can estimate the amount of memory a calculation need (roughly) as described in http://quantumwise.com/documents/tutorials/ATK-12.8/MemoryUsage/
The tutorial is still available physically (http://quantumwise.com/documents/tutorials/2008.10/FeMgO Convergence Tricks.pdf) but as the title etc indicates, it applies mostly to the older versions of the software, and to some extent to the specific FeMgO system which was hard to converge before we introduced the double contour integration and a more correct treatment of the spill-in terms.
In ATK 12.2 and later, convergence problems are almost invariably related to either too few k-points or a too short electrode (or, perhaps, too short screening region), unless of course the geometry is unusual and complicated.
At high bias you need a longer screening region. A rather special trick which can also help at high bias is to use a smaller value for the "real_axis_point_density".
Yes.The default "FFT" is OK for your system.
And if I insert a Cu layer between the barrier and the ferromagnetic layer, should I still choose FFT?
The default "FFT" is OK for your system.
The default "FFT" is OK for your system.