Messages

1

General Questions and Answers / Re: selecting k points

« on: August 27, 2013, 23:34 »

I corrected range of transmission spectrum but currents in two k points of 400 and 401 were different.
voltage in right electrode is: -0.1V
voltage in left electrode is:   0.1V 
voltage in gate is:             -0.75V

when I considered points equal to 400 current became -3.83714017895e-09 A
and when I considered points equal to 401 current became -6.87924370431e-09 A

2

General Questions and Answers / Re: selecting k points

« on: August 27, 2013, 12:51 »

I send you plots of the transmission spectrum in 400 points and 401 points

3

General Questions and Answers / selecting k points

« on: August 26, 2013, 14:20 »

in zaz 6-6-20 structure with change in points current changes signifcenly.for instance

transmission_spectrum = TransmissionSpectrum(
    configuration=device_configuration,
    energies=numpy.linspace(-0.5,0.005,400)*eV,
    kpoints=MonkhorstPackGrid(1,1),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-09*eV,
    self_energy_calculator=KrylovSelfEnergy(),
    )
Current becomes -3.95849773196e-09 A

and for

transmission_spectrum = TransmissionSpectrum(
    configuration=device_configuration,
    energies=numpy.linspace(-0.5,0.005,401)*eV,
    kpoints=MonkhorstPackGrid(1,1),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-09*eV,
    self_energy_calculator=KrylovSelfEnergy(),
    )
Current becomes -2.91743529102e-09 A
please guide me to select correct k points.