Author Topic: trouble with calculating transmission  (Read 3417 times)

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Offline jdgayles16

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trouble with calculating transmission
« on: January 21, 2011, 03:12 »
I get the error  Back Engine Exception 92 : Too large a difference in calculated transmissions has been detected among processes ** Location : calculatetransmissioncoefficient.cpp:164 any ideas what i did wrong? this is my script
Code
from NanoLanguage import *
from numpy import *

configuration = nlread("CGsupergap.nc", object_id="gID000")[0]



#setup energies, and calculate DOS
x1= numpy.linspace(-1,1,20)
x2= numpy.linspace(-0.628,-0.622,15)
x3= numpy.linspace(0.27,0.31,10)
energies= numpy.hstack((x1,x2,x3)) * eV
dos = TransmissionSpectrum(configuration, energies=energies,kpoints=MonkhorstPackGrid(1,1,1),
energy_zero_parameter=AverageFermiLevel,
infinitesimal=1e-06*Units.eV,
self_energy_calculator=KrylovSelfEnergy() )

dos1 = DeviceDensityOfStates(configuration, energies=energies,
kpoints=MonkhorstPackGrid(1,1,1),
    contributions=All,
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    self_energy_calculator=KrylovSelfEnergy())

nlsave('CGsupergap.nc', dos)
nlsave('CGsupergap.nc', dos1)


Offline Anders Blom

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Re: trouble with calculating transmission
« Reply #1 on: January 21, 2011, 10:18 »
We're working on fixing the issue for the next release.