Messages

1

General Questions and Answers / Calculation of IV-curves in Quantumwise

« on: May 26, 2020, 16:50 »

Dear Friends,
Can we use DFT:LCAO(Device) Calculator for the calculation of IV-curves in Quantumwise? If not then which one should be used?

2

Scripts, Tutorials and Applications / Calculating IV-Curves

« on: April 23, 2018, 15:56 »

Dear all,
When we want to calculate IV-curve for our simulated device we set a calculator then in analyzer block we set the range of bias points and energy range. My query is that when we are setting the range of applied biased voltages in IV-analyzer block, then what to select the voltages on left and right electrode in the calculator block. You can see the snap shot in the attachment:

3

Scripts, Tutorials and Applications / Re: Abrupt fluctuations in IV-curves of the diodes in Simulations

« on: April 23, 2018, 10:50 »

Thanks for your reply. No there is no specific reason to use 'KrylovSelfEnergy,. Should i use less dense K-mesh? How much value for K-points should be chosen?

4

Scripts, Tutorials and Applications / Abrupt fluctuations in IV-curves of the diodes in Simulations

« on: April 23, 2018, 09:53 »

Dear Friends,
I am facing a problem in IV-curves calculations of diodes and FET in Quantumwise. My calculated IV-curves show abrupt jumps in current values. I could not find out the reason of this. Kindly guide me. The python script and output curve is given:
First I did zero biase calculations then i used the output file to calculate IV-Curves and the graph is in the attachement whereas the script is below:

# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Analysis from File
# -------------------------------------------------------------
path = u'4h6h_new.nc'
configuration = nlread(path, object_id='gID000')[0]

# -------------------------------------------------------------
# IV Curve
# -------------------------------------------------------------
biases = [0.00, 0.05, 0.10, 0.15, 0.20, 0.25,
          0.30, 0.35, 0.40, 0.45, 0.50, 0.55,
          0.60, 0.65, 0.70, 0.75, 0.80, 0.85,
          0.90, 0.95, 1.00]*Volt

kpoint_grid = MonkhorstPackGrid(
    na=3,
    nb=3,
    )

iv_curve = IVCurve(
    configuration=configuration,
    biases=biases,
    energies=numpy.linspace(-3,3,101)*eV,
    kpoints=kpoint_grid,
    self_energy_calculator=KrylovSelfEnergy(),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    selfconsistent_configurations_filename_prefix="ivcurve_selfcons_conf_AntsF_",
    log_filename_prefix="ivcurve_AntsF_"
    )
nlsave('iv-newF.nc', iv_curve)
nlprint(iv_curve)