QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jdgayles16 on January 21, 2011, 03:12

Title: trouble with calculating transmission
Post by: jdgayles16 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)

Title: Re: trouble with calculating transmission
Post by: Anders Blom on January 21, 2011, 10:18

We're working on fixing the issue for the next release.