This notebook processes the results generated by nextnano++ for the simulation of finite superlattices, as outlined in Paul Harrison's book Quantum Wells, Wires and Dots (2nd e.d). The section refered to is titled "Multiple Quantum Wells and Finite Superlattices" (Section 3.10, pp. 95-96)
In that section, $N$ repeats of 40Å GaAs / 40Å Ga0.8Al0.2As sandwiched between 200Å Ga0.8Al0.2As on the left and right. We will designate the coordinate $x=0$ as the start of the first well.
This tutorial covers the following features of nextnanopy
:
DataFolder
output class to obtain the necessary values for plottingimport matplotlib.pyplot as plt
import numpy as np
import nextnanopy as nn
import os
import re
%matplotlib inline
The path directories in the config file must be set up. If they are not, refer to the tutorial on setting up config files.
software = 'nextnano++'
nn.config.config[software]
{'exe': 'C:\\Program Files\\nextnano\\2021_12_24\\nextnano++\\bin 64bit\\nextnano++_Intel_64bit.exe', 'license': 'C:\\Users\\brandon.loke\\Documents\\nextnano\\License\\License_nnp.lic', 'database': 'C:\\Program Files\\nextnano\\2021_12_24\\nextnano++\\Syntax\\database_nnp.in', 'outputdirectory': 'D:\\nextnano output', 'threads': 0}
We want to obtain all the paths, so we set up a simple function to aid us.
def get_directories(software):
try:
return nn.config.config[software]
except:
raise KeyError(f'Software name not recognised. Please choose one of: {list(nn.config.config.keys())}')
exe, license, database, output_folder, threads = list(get_directories('nextnano++').values())
We will sweep through the variables using nextnanopy
. We define
We will utilise nextnanopy
's Sweep
class to aid in the sweeping of variables.
input_folder = r'D:\nextnano tutorials\1DSuperlattice_N_Wells'
filename = r'Superlattice_N_Wells.in'
filepath = os.path.join(input_folder, filename)
SweepVariable = 'NUMBER_OF_WELLS'
SweepValues = np.arange(2,11,1)
SweepingVariables = {SweepVariable: SweepValues}
#We can always increase the size of the dictionary if we have
#more variables we want to sweep over.
sweep = nn.Sweep(SweepingVariables, filepath)
print(sweep)
Sweep fullpath: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells.in Input variables: 10 elements $TEMPERATURE = 300 # Temperature (DisplayUnit:K)(ListOfValues:270, 280, 290, 300, 310, 320, 330) $WELL_WIDTH = 4.0 # Width of the quantum well (DisplayUnit:nm)(HighlightInUserInterface)(ListOfValues:5.0, 6.0, 7.0, 8.0, 9.0) (RangeOfValues:From=5.0,To=9.0,Step=1.0) $BARRIER_WIDTH = 4.0 # Width of the barrier (DisplayUnit:nm)(HighlightInUserInterface)(ListOfValues:7.0, 8.0, 9.0, 10.0, 11.0)(RangeOfValues:From=57.0,To=11.0,Step=1.0) $NUMBER_OF_WELLS = 4 # number of quantum wells (DisplayUnit:)(HighlightInUserInterface)(ListOfValues:2, 3, 4, 5, 6, 7, 8, 9, 10)(RangeOfValues:From=2,To=10,Step=1) $SUPERLATTICE_WIDTH = $NUMBER_OF_WELLS * ( $BARRIER_WIDTH + $WELL_WIDTH ) - $BARRIER_WIDTH # (DisplayUnit:nm)(DoNotShowInUserInterface) $LEFT_BARRIER_WIDTH = 20 # Width of the Separate Confinement Heterostructure (SCH) (on the left) (DisplayUnit:nm) $RIGHT_BARRIER_WIDTH = 20 # Width of the Separate Confinement Heterostructure (SCH) (on the right)(DisplayUnit:nm) $FINE_GRID_SPACING = 0.1 # (DisplayUnit:nm)(ListOfValues:0.1, 0.5, 1.0)(DoNotShowInUserInterface) $COARSE_GRID_SPACING = 1.0 # (DisplayUnit:nm)(ListOfValues:0.5, 1.0, 5.0)(DoNotShowInUserInterface) $ALLOY_X = 0.8
sweep.save_sweep()
In nextnano++, some variables already have a list of values or a range of values set up. This can be grabbed from the raw input file with the following functions
def grab_list_variables(input_file, VariableName):
c = input_file.variables[VariableName].comment
try:
return np.array(list(map(float, re.search(r'(ListOfValues:)(.*?)\)', c).group(2).split(','))))
except:
raise ValueError("No list of values found for variable in input file. Check that variable has ListOfValues in comment or manually create a list of values.")
def grab_range_variables(input_file, VariableName):
c = input_file.variables[VariableName].comment
try:
return np.array(list(map(float, re.search(r'(RangeOfValues:)(.*?)\)', c).group(2).split(','))))
except:
raise ValueError("No range of values found for variable in input file. Check that variable has RangeOfValues in comment or manually create a list of values.")
For example, if we wanted to get the default list of values for the $NUMBER_OF_WELLS
variable in nextnano++, we may do the following.
input_file = nn.InputFile(filepath)
grab_list_variables(input_file, "NUMBER_OF_WELLS")
array([ 2., 3., 4., 5., 6., 7., 8., 9., 10.])
We will now execute the input file with the list of variables
sweep.execute_sweep()
================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_2_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_2_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_2_.in ============================================================================= Start time: Wed 2022-03-09, 17:31:43 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_2_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 33 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_2_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 32 spacing = 0.1 pos = 33 spacing = 0.1 Grid dimension: 532 * 1 * 1 Number of unique grid points: 532 Range in 1-direction: -21 , ... , 33 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,32) (0,0) (0,0) Gridsize: Grid dimension: 521 * 1 * 1 Number of unique grid points: 521 Range in 1-direction: -20 , ... , 32 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.001[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.002[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 15.05620524634519 Newton achieved/desired residual: 1.27131411e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 8.110586149e+00 Residual_HDensity = 1.509499954e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.271314105600014e-12 Newton achieved/desired residual: 1.24043999e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 272 521 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 452 521 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 422 521 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.24712036813534e-12 Newton achieved/desired residual: 1.19472476e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 6.697189500e-13 Residual_HDensity = 8.777610611e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 7.105427358e-15 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.194724757734859e-12 Newton achieved/desired residual: 1.19472476e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 272 521 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 452 521 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 422 521 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 4.877396399e-13 Residual_HDensity = 5.371765282e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:31:45 (+0100) Total Poisson Solver Time: 0.11[s] Total Quantum Solver Time: 0.175[s] Total Time of Matrix Elements Calculation: 0.229[s] Simulator Run Time: 2.071[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_3_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_3_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_3_.in ============================================================================= Start time: Wed 2022-03-09, 17:31:45 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_3_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 41 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_3_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 40 spacing = 0.1 pos = 41 spacing = 0.1 Grid dimension: 612 * 1 * 1 Number of unique grid points: 612 Range in 1-direction: -21 , ... , 41 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,40) (0,0) (0,0) Gridsize: Grid dimension: 601 * 1 * 1 Number of unique grid points: 601 Range in 1-direction: -20 , ... , 40 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.002[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.002[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 18.44001015808035 Newton achieved/desired residual: 1.60082579e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 1.216587922e+01 Residual_HDensity = 2.264249930e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.600825794870711e-12 Newton achieved/desired residual: 1.36981655e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 352 601 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 532 601 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 502 601 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.376990810157774e-12 Newton achieved/desired residual: 1.37699081e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 4.725720942e-13 Residual_HDensity = 7.354396530e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.376990810157774e-12 Newton achieved/desired residual: 1.37699081e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 352 601 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 532 601 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 502 601 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 4.725720942e-13 Residual_HDensity = 7.354396530e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:31:48 (+0100) Total Poisson Solver Time: 0.147[s] Total Current Solver Time: 0.002[s] Total Quantum Solver Time: 0.195[s] Total Time of Matrix Elements Calculation: 0.248[s] Simulator Run Time: 2.303[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_4_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_4_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_4_.in ============================================================================= Start time: Wed 2022-03-09, 17:31:48 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_4_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 49 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_4_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 48 spacing = 0.1 pos = 49 spacing = 0.1 Grid dimension: 692 * 1 * 1 Number of unique grid points: 692 Range in 1-direction: -21 , ... , 49 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,48) (0,0) (0,0) Gridsize: Grid dimension: 681 * 1 * 1 Number of unique grid points: 681 Range in 1-direction: -20 , ... , 48 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.002[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0.001[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.002[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 21.2926896572542 Newton achieved/desired residual: 1.58598865e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 1.622117230e+01 Residual_HDensity = 3.018999907e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.585988654857987e-12 Newton achieved/desired residual: 1.5206921e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 432 681 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 612 681 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 582 681 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.541720510200749e-12 Newton achieved/desired residual: 1.51049037e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 3.435667510e-10 Residual_HDensity = 5.602259542e-11 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 3.157030193e-12 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.510490369854435e-12 Newton achieved/desired residual: 1.49900884e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 432 681 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 612 681 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 582 681 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 2.219058893e-11 Residual_HDensity = 3.677121189e-12 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 2.149391776e-13 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:31:50 (+0100) Total Poisson Solver Time: 0.044[s] Total Current Solver Time: 0.001[s] Total Quantum Solver Time: 0.229[s] Total Time of Matrix Elements Calculation: 0.281[s] Simulator Run Time: 2.34[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_5_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_5_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_5_.in ============================================================================= Start time: Wed 2022-03-09, 17:31:50 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_5_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 57 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_5_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 56 spacing = 0.1 pos = 57 spacing = 0.1 Grid dimension: 772 * 1 * 1 Number of unique grid points: 772 Range in 1-direction: -21 , ... , 57 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,56) (0,0) (0,0) Gridsize: Grid dimension: 761 * 1 * 1 Number of unique grid points: 761 Range in 1-direction: -20 , ... , 56 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.002[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.003[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 23.80595074871356 Newton achieved/desired residual: 1.53013189e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 2.027646537e+01 Residual_HDensity = 3.773749884e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.530131892602561e-12 Newton achieved/desired residual: 1.47816452e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 512 761 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 692 761 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 662 761 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.488163704176449e-12 Newton achieved/desired residual: 1.4881637e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 1.158062927e-12 Residual_HDensity = 6.175286366e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.488163704176447e-12 Newton achieved/desired residual: 1.4881637e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 512 761 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 692 761 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 662 761 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 1.158062927e-12 Residual_HDensity = 6.175286366e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:31:53 (+0100) Total Poisson Solver Time: 0.194[s] Total Current Solver Time: 0.004[s] Total Quantum Solver Time: 0.257[s] Total Time of Matrix Elements Calculation: 0.317[s] Simulator Run Time: 2.607[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_6_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_6_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_6_.in ============================================================================= Start time: Wed 2022-03-09, 17:31:53 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_6_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 65 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_6_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 64 spacing = 0.1 pos = 65 spacing = 0.1 Grid dimension: 852 * 1 * 1 Number of unique grid points: 852 Range in 1-direction: -21 , ... , 65 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,64) (0,0) (0,0) Gridsize: Grid dimension: 841 * 1 * 1 Number of unique grid points: 841 Range in 1-direction: -20 , ... , 64 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.003[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.004[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 26.0781124558548 Newton achieved/desired residual: 1.67280757e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 2.433175844e+01 Residual_HDensity = 4.528499861e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.672807571990618e-12 Newton achieved/desired residual: 1.65044484e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 592 841 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 772 841 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 742 841 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.658198530496757e-12 Newton achieved/desired residual: 1.65819853e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 7.633503261e-13 Residual_HDensity = 7.109724464e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.658198530496756e-12 Newton achieved/desired residual: 1.65819853e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 592 841 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 772 841 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 742 841 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 7.633503261e-13 Residual_HDensity = 7.109724464e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:31:56 (+0100) Total Poisson Solver Time: 0.198[s] Total Current Solver Time: 0.004[s] Total Quantum Solver Time: 0.291[s] Total Time of Matrix Elements Calculation: 0.334[s] Simulator Run Time: 2.812[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_7_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_7_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_7_.in ============================================================================= Start time: Wed 2022-03-09, 17:31:56 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_7_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 73 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_7_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 72 spacing = 0.1 pos = 73 spacing = 0.1 Grid dimension: 932 * 1 * 1 Number of unique grid points: 932 Range in 1-direction: -21 , ... , 73 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,72) (0,0) (0,0) Gridsize: Grid dimension: 921 * 1 * 1 Number of unique grid points: 921 Range in 1-direction: -20 , ... , 72 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.003[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0.001[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.003[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 28.16758078838584 Newton achieved/desired residual: 1.8058372e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 2.838705152e+01 Residual_HDensity = 5.283249838e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.805837202456271e-12 Newton achieved/desired residual: 1.8058372e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 672 921 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 852 921 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 822 921 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.81535263405816e-12 Newton achieved/desired residual: 1.7690085e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 3.772953877e-10 Residual_HDensity = 6.068001237e-11 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 2.110311925e-12 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.769008501203664e-12 Newton achieved/desired residual: 1.74306238e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 672 921 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 852 921 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 822 921 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 1.038767264e-12 Residual_HDensity = 9.732498233e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 8.881784197e-16 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:31:59 (+0100) Total Poisson Solver Time: 0.124[s] Total Current Solver Time: 0.003[s] Total Quantum Solver Time: 0.328[s] Total Time of Matrix Elements Calculation: 0.367[s] Simulator Run Time: 3.157[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_8_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_8_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_8_.in ============================================================================= Start time: Wed 2022-03-09, 17:31:59 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_8_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 81 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_8_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 80 spacing = 0.1 pos = 81 spacing = 0.1 Grid dimension: 1012 * 1 * 1 Number of unique grid points: 1012 Range in 1-direction: -21 , ... , 81 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,80) (0,0) (0,0) Gridsize: Grid dimension: 1001 * 1 * 1 Number of unique grid points: 1001 Range in 1-direction: -20 , ... , 80 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.001[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0.001[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 30.11241049269016 Newton achieved/desired residual: 1.80471797e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 3.244234459e+01 Residual_HDensity = 6.037999814e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.804717968049665e-12 Newton achieved/desired residual: 1.80471797e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 752 1001 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 932 1001 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 902 1001 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.815620513006601e-12 Newton achieved/desired residual: 1.81562051e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 6.580962131e-13 Residual_HDensity = 8.254187148e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.815620513006601e-12 Newton achieved/desired residual: 1.81562051e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 752 1001 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 932 1001 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 902 1001 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 6.580962131e-13 Residual_HDensity = 8.254187148e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:32:03 (+0100) Total Poisson Solver Time: 0.372[s] Total Current Solver Time: 0.003[s] Total Quantum Solver Time: 0.393[s] Total Time of Matrix Elements Calculation: 0.154[s] Simulator Run Time: 3.375[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_9_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_9_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_9_.in ============================================================================= Start time: Wed 2022-03-09, 17:32:03 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_9_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 89 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_9_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 88 spacing = 0.1 pos = 89 spacing = 0.1 Grid dimension: 1092 * 1 * 1 Number of unique grid points: 1092 Range in 1-direction: -21 , ... , 89 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,88) (0,0) (0,0) Gridsize: Grid dimension: 1081 * 1 * 1 Number of unique grid points: 1081 Range in 1-direction: -20 , ... , 88 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 31.9390344858813 Newton achieved/desired residual: 1.93710078e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 3.649763766e+01 Residual_HDensity = 6.792749791e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.93710077654168e-12 Newton achieved/desired residual: 1.93125379e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 832 1081 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1012 1081 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 982 1081 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.945400556291622e-12 Newton achieved/desired residual: 1.94540056e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 7.274679208e-13 Residual_HDensity = 1.690708802e-13 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.945400556291621e-12 Newton achieved/desired residual: 1.94540056e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 832 1081 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1012 1081 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 982 1081 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 7.274679208e-13 Residual_HDensity = 1.690708802e-13 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:32:06 (+0100) Total Poisson Solver Time: 0.402[s] Total Current Solver Time: 0.003[s] Total Quantum Solver Time: 0.419[s] Total Time of Matrix Elements Calculation: 0.15[s] Simulator Run Time: 3.408[s] ================================================================================ DONE. ================================================================================ ================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_10_ --noautooutdir D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_10_.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_10_.in ============================================================================= Start time: Wed 2022-03-09, 17:32:06 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano tutorials\1DSuperlattice_N_Wells\Superlattice_N_Wells__NUMBER_OF_WELLS_10_.in)... WARNING: Coordinate position -21 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 97 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS\Superlattice_N_Wells__NUMBER_OF_WELLS_10_\ ********* Simulation Grid ********* Creating grid 1 using: pos = -21 spacing = 1 pos = -20 spacing = 0.1 pos = 96 spacing = 0.1 pos = 97 spacing = 0.1 Grid dimension: 1172 * 1 * 1 Number of unique grid points: 1172 Range in 1-direction: -21 , ... , 97 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-20,96) (0,0) (0,0) Gridsize: Grid dimension: 1161 * 1 * 1 Number of unique grid points: 1161 Range in 1-direction: -20 , ... , 96 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.001[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 33.66669841401682 Newton achieved/desired residual: 1.81479481e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 4.055293073e+01 Residual_HDensity = 7.547499768e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.814794805223162e-12 Newton achieved/desired residual: 1.81479481e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 912 1161 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1092 1161 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1062 1161 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.831891561583565e-12 Newton achieved/desired residual: 1.79638276e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 9.619275893e-13 Residual_HDensity = 2.098032527e-12 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 1.776356839e-15 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.796382759146284e-12 Newton achieved/desired residual: 1.7963798e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 912 1161 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1092 1161 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1062 1161 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 1.196969736e-12 Residual_HDensity = 1.462652793e-12 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 8.881784197e-16 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:32:10 (+0100) Total Poisson Solver Time: 0.38[s] Total Current Solver Time: 0.004[s] Total Quantum Solver Time: 0.446[s] Total Time of Matrix Elements Calculation: 0.162[s] Total Strain Solution Time: 0.001[s] Simulator Run Time: 3.988[s] ================================================================================ DONE. ================================================================================
We can obtain the output directory of the results and use the DataFile
class to navigate its structure
sweep.sweep_output_directory
'D:\\nextnano output\\Superlattice_N_Wells_sweep__NUMBER_OF_WELLS'
sweepFolder = nn.DataFolder(sweep.sweep_output_directory)
sweepFolder.show_tree()
Superlattice_N_Wells_sweep__NUMBER_OF_WELLS/ Superlattice_N_Wells__NUMBER_OF_WELLS_10_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_10_.in Superlattice_N_Wells__NUMBER_OF_WELLS_10_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_2_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_2_.in Superlattice_N_Wells__NUMBER_OF_WELLS_2_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_3_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_3_.in Superlattice_N_Wells__NUMBER_OF_WELLS_3_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_4_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_4_.in Superlattice_N_Wells__NUMBER_OF_WELLS_4_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_5_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_5_.in Superlattice_N_Wells__NUMBER_OF_WELLS_5_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_6_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_6_.in Superlattice_N_Wells__NUMBER_OF_WELLS_6_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_7_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_7_.in Superlattice_N_Wells__NUMBER_OF_WELLS_7_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_8_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_8_.in Superlattice_N_Wells__NUMBER_OF_WELLS_8_.log variables_database.txt variables_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_9_/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells__NUMBER_OF_WELLS_9_.in Superlattice_N_Wells__NUMBER_OF_WELLS_9_.log variables_database.txt variables_input.txt sweep_info.txt
We obtain the x coordinates and the gamma bandedge values with the following lines
x = nn.DataFile(sweepFolder.go_to('Superlattice_N_Wells__NUMBER_OF_WELLS_2_', 'bias_00000', 'bandedges.dat'), product = software).coords['x'].value
gamma = nn.DataFile(sweepFolder.go_to('Superlattice_N_Wells__NUMBER_OF_WELLS_2_', 'bias_00000', 'bandedges.dat'), product = software).variables['Gamma'].value
Before we plot the $\Gamma$ energies against $x$, we check that the dimensions are identical
np.size(x) == np.size(gamma)
True
palette = ['#343131','#13adb5']
plt.style.use('default')
plt.style.use('seaborn-deep')
fig, ax = plt.subplots()
ax.plot(x, gamma)
[<matplotlib.lines.Line2D at 0x1e399459f40>]
Harrison's figures take the bottom of the quantum well to be at 0 potential. Differences in how nextnano++ calculates the band edges result in a different offset in the values outputted by the software.
We will first obtain the offset with
bandedgeoffset = np.amin(gamma[30:-30]) #Values chosen to avoid the 0 value at the start and end
bandedgeoffset
0.62760532478571
If the offset is known before hand, one can use numpy
array manipulation to apply a function on the array
gamma_shift = gamma - bandedgeoffset
To find the groundstate energies as a function of the number of wells, we will create a simple function to iterate over all the $N$ wells. The groundstate energies are found in the Quantum
subfolder. We first demonstrate how to obtain the groundstate energies for the $N=2$ case and then a way to get the groundstate energies for all $N$ values
nn.DataFile(sweepFolder.go_to('Superlattice_N_Wells__NUMBER_OF_WELLS_2_',
'bias_00000', 'Quantum','amplitudes_shift_quantum_region_Gamma_00000.dat'),
product = software).variables['E_1'].value
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Every different value of $N$ outputs a different output folder. We have to iterate through the folders to obtain the groundstate energies.
def is_dir(file):
p = os.path.join(sweep.sweep_output_directory,file)
return os.path.isdir(p)
sweepFiles = list(filter(is_dir, os.listdir(sweep.sweep_output_directory)))
sweepFiles
['Superlattice_N_Wells__NUMBER_OF_WELLS_10_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_2_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_3_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_4_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_5_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_6_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_7_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_8_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_9_']
We observe that the value 10 is at the start of the list. We would like this to be at the end of the list
sweepFiles = sweepFiles[1:] + [sweepFiles[0]]
sweepFiles
['Superlattice_N_Wells__NUMBER_OF_WELLS_2_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_3_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_4_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_5_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_6_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_7_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_8_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_9_', 'Superlattice_N_Wells__NUMBER_OF_WELLS_10_']
We now want to store the first eigenstate energies into a single array so that it can be plotted alongside the number of wells. We can obtain all the energies with a simple function.
def get_all_energies(sweepFiles):
arr = np.array([])
for file in sweepFiles:
energy = (nn.DataFile(sweepFolder.go_to(file,
'bias_00000', 'Quantum','amplitudes_shift_quantum_region_Gamma_00000.dat'),
product = software).variables['E_1'].value - bandedgeoffset) * 1000
##we shift the values downwards by the bandedgeoffset
##we also multiply by 1000 to convert from eV to meV
single_value = np.amin(energy)
arr = np.append(arr, single_value)
return arr
groundstate_energies = get_all_energies(sweepFiles)
groundstate_energies
array([80.44245385, 77.86580546, 76.64523122, 75.97516064, 75.56880168, 75.30413953, 75.1222754 , 74.99198527, 74.89547682])
fig, ax = plt.subplots()
ax.plot(SweepValues, groundstate_energies, 'o--', color = palette[1])
# ax.grid(visible = True)
ax.set_ylabel('Energy (meV)')
ax.set_xlabel('Number of wells')
ax.set_title('Ground state energies')
# plt.savefig('./Images/EnergyVsN.png', dpi = 2000)
Text(0.5, 1.0, 'Ground state energies')
The first case has the following parameters:
Getting the wavefunction and the x coordinates
We only want the groundstate wavefunction amplitudes.
Note that we cannot use the x-coordinates found in bandedges.dat
for amplitudes_shift_quantum_region_Gamma_00000.dat
because the dimensions of the array are not equal. We therefore have to plot the following pairs:
wf1 = (nn.DataFile(sweepFolder.go_to(sweepFiles[-1],
'bias_00000', 'Quantum','amplitudes_shift_quantum_region_Gamma_00000.dat'),
product = software).variables['Psi_1'].value - bandedgeoffset) * 1000
bandedge10 = (nn.DataFile(sweepFolder.go_to(sweepFiles[-1],
'bias_00000', 'bandedges.dat'),
product = software).variables['Gamma'].value - bandedgeoffset) * 1000
x = nn.DataFile(sweepFolder.go_to(sweepFiles[-1],
'bias_00000', 'bandedges.dat'),
product = software).coords['x'].value
xwf1 = nn.DataFile(sweepFolder.go_to(sweepFiles[-1],
'bias_00000', 'Quantum','amplitudes_shift_quantum_region_Gamma_00000.dat'),
product = software).coords['x'].value
fig, ax = plt.subplots()
ax.plot(x, bandedge10, color = palette[0])
ax.plot(xwf1, wf1, color = palette[1])
ax.set_ylim(0,300)
ax.set_xlabel('Distance (nm)')
ax.set_ylabel('Energy (meV)')
ax.set_title('Finite Superlattice')
# plt.savefig('./Images/wf1.png', dpi = 2000)
Text(0.5, 1.0, 'Finite Superlattice')
The second case plotted has the following parameters:
Note that GaxAl1-xAs used here is different from the earlier graph plotted.
The alloy composition and the thickness of the barriers and the quantum wells are different in this example. We will use nextnanopy to change the variables and output the result.
input_file.fullpath
'D:\\nextnano tutorials\\1DSuperlattice_N_Wells\\Superlattice_N_Wells.in'
input_file.variables.keys()
odict_keys(['TEMPERATURE', 'WELL_WIDTH', 'BARRIER_WIDTH', 'NUMBER_OF_WELLS', 'SUPERLATTICE_WIDTH', 'LEFT_BARRIER_WIDTH', 'RIGHT_BARRIER_WIDTH', 'FINE_GRID_SPACING', 'COARSE_GRID_SPACING', 'ALLOY_X'])
We want to change
WELl_WIDTH
BARRIER_WIDTH
LEFT_BARRIER_WIDTH
RIGHT_BARRIER_WIDTH
NUMBER_OF_WELLS
In addition to this, we will save this new input file into the output folder.
input_file.set_variable(name = "WELL_WIDTH", value = 10)
input_file.set_variable(name = "BARRIER_WIDTH", value = 10)
input_file.set_variable(name = "LEFT_BARRIER_WIDTH" , value = 10)
input_file.set_variable(name = "RIGHT_BARRIER_WIDTH" , value = 10)
input_file.set_variable(name = "NUMBER_OF_WELLS", value = 4)
my_input_file_new = os.path.join(output_folder, r'Superlattice_N_Wells_WF2' + ".in")
input_file.save(my_input_file_new, overwrite = True, automkdir = True)
'D:\\nextnano output\\Superlattice_N_Wells_WF2.in'
We now create a function to run the input file and ouput the result
input_file.execute()
================================================================================ STARTING... ================================================================================ Starting execution as: C:\Program Files\nextnano\2021_12_24\nextnano++\bin 64bit\nextnano++_Intel_64bit.exe --license C:\Users\brandon.loke\Documents\nextnano\License\License_nnp.lic --database C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in --threads 0 --outputdirectory D:\nextnano output\Superlattice_N_Wells_WF2 --noautooutdir D:\nextnano output\Superlattice_N_Wells_WF2.in nextnano++ (1.9.3 - 2021.122001) Jan 25 2022 ============================================================================= COPYRIGHT NOTICE ============================================================================= Please read the file 'copyright_nextnano++.txt' in your installation folder for further information about the terms of copyright of the nextnano++ code and of third party source codes and libraries used in the nextnano++ code. In case this file is missing or seems incomplete or corrupted, please contact nextnano GmbH, Germany by submitting a support request on www.nextnano.de or by sending an email to support@nextnano.com in order to receive a new copy. ANY USE OF THE NEXTNANO++ CODE CONSTITUTES ACCEPTANCE OF THE TERMS OF THE COPYRIGHT NOTICE. ============================================================================= ============================================================================= PROCESSING FILE: D:\nextnano output\Superlattice_N_Wells_WF2.in ============================================================================= Start time: Wed 2022-03-09, 17:32:11 (+0100) Simulation process uses 16 of 16 available OpenMP threads (system default). BLAS and LAPACK libraries use 8 of 8 available threads (system default). Reading input file (D:\nextnano output\Superlattice_N_Wells_WF2.in)... WARNING: Coordinate position -11 contains duplicate grid line. Duplicate is ignored. WARNING: Coordinate position 81 contains duplicate grid line. Duplicate is ignored. WARNING: Using database specified in command line. Reading database file (C:\Program Files\nextnano\2021_12_24\nextnano++\Syntax\database_nnp.in)... Material database initialized. Checking license: Valid From: 2022-1-1 To: 2022-12-31 Licensed to: E-mail: brandon.loke@nextnano.com-2022-12-31-de-0000-00-nxt3 ********* SETUP SIMULATION ***************************************************** NOTE: Using output directory specified from command line (nextnanomat), NOTE: Setting output directory to: D:\nextnano output\Superlattice_N_Wells_WF2\ ********* Simulation Grid ********* Creating grid 1 using: pos = -11 spacing = 1 pos = -10 spacing = 0.1 pos = 80 spacing = 0.1 pos = 81 spacing = 0.1 Grid dimension: 912 * 1 * 1 Number of unique grid points: 912 Range in 1-direction: -11 , ... , 81 ********* Rotation Matrix ********* 1.0000000, 0.0000000, 0.0000000 0.0000000, 1.0000000, 0.0000000 0.0000000, 0.0000000, 1.0000000 ********* Periodicity ************* 0-direction: not periodic Start initializing structure. Finished initializing structure. Structure initialization time: 0.001[s] Setting reference vacuum level to 6.3 eV. NOTE: Electron minimum density is 1e+10 cm^-3. NOTE: Hole minimum density is 1e+10 cm^-3. NOTE: Electron maximum density is 1e+30 cm^-3. NOTE: Hole maximum density is 1e+30 cm^-3. NOTE: Minimal recombination is DISABLED. ***** Quantum Subgrid (quantum_region) ****** dimensions: (-10,80) (0,0) (0,0) Gridsize: Grid dimension: 901 * 1 * 1 Number of unique grid points: 901 Range in 1-direction: -10 , ... , 80 Calculating quantum density of states ... (quantum_region_Gamma) Calculating quantum density of states ... (quantum_region_HH) Calculating quantum density of states ... (quantum_region_LH) Calculating quantum density of states ... (quantum_region_SO) ********* STRUCTURE OUTPUT ***************************************************** Writing last region indices... Writing last material region indices... Writing material indices... Writing alloy compositions... ********* START CALCULATION **************************************************** Determine dirichlet points for contacts... Calculating pseudomorphic strain... Calculating piezoelectric charges... Writing strain tensor (simulation system)... Writing hydrostatic strain... Determine intrinsic density... Intrinsic density time: 0.003[s] Discretizing Poisson equation... ========= STARTING CALCULATION FOR BIAS POINT ================================== barrier_contact 0 V Determine electron Fermi level dirichlet values in contacts... Determine hole Fermi level dirichlet values in contacts... Initialize Fermi levels... Fermi level initialization time: 0.001[s] Initialize contacts as charge neutral... Determine potential Dirichlet values in Schottky and ohmic contacts... Update contact discretization in Poisson equation... Initialize electrostatic potential... Charge Neutrality time: 0.003[s] *---- SOLVING CURRENT-POISSON EQUATIONS *------------------------------------ *---- Terminates after: max_iter = 1000 residual = 1.000000000e+05[carriers/cm^2] residual_fermi = 1.000000000e-05[eV] Set Fermi level range: -0 -0 Computing densities... CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Solving nonlinear Poisson equation using classical densities... Newton step: 1 21.29268965725436 Newton achieved/desired residual: 1.64651665e-12 1.80951265e-10 Computing densities... Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... CURRENT-POISSON: Residual_EDensity = 4.055389292e+01 Residual_HDensity = 7.546537593e+00 CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 CURRENT-POISSON: Residual_Potential = 4.347390162e-02 Solving nonlinear Poisson equation using classical densities... Newton step: 1 1.646516646620367e-12 Newton achieved/desired residual: 1.64333994e-12 1.80951265e-10 Computing densities... *---- SOLVING CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 652 901 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 832 901 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 802 901 Computing densities... ****** SOLVING QUANTUM-CURRENT-POISSON EQUATIONS *---------------------------- *---- Terminates after: max_iter = 1000 residual = 1.000000000e+06[carriers/cm^2] residual_fermi = 1.000000000e-08 Set Fermi level range: -0 -0 QUANTUM-CURRENT-POISSON: iteration = 1 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.642243368714968e-12 Newton achieved/desired residual: 1.64224337e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 250 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 70 Solving 1 approximate (subspace) 1-band Schroedinger equation(s): Solving dense hermitian eigenvalue problem (standard solver)... Full real symmetric eigenvalue solver: 1 100 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 3.777261323e-12 Residual_HDensity = 7.111816024e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 QUANTUM-CURRENT-POISSON: iteration = 2 of 1000 ---------------------------- Current-repetition: iteration = 1 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: iteration = 2 of 2 ------------- Calculating electron mobility... Calculating hole mobility... Calculating variable recombination and generation... Calculating fixed generation/recombination/injection... Solving electron current equation(s)... Solving hole current equation(s)... Computing densities... Current-Density: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 Current-repetition: (done) --------------------------- Solving nonlinear Poisson equation using predicted quantum densities... Newton step: 1 1.642243368714968e-12 Newton achieved/desired residual: 1.64224337e-12 1.80951265e-10 Solving Quantum Mechanics ---- (and calculate density) valence band maximum: -0.794876818 conduction band minimum: 0.627605325 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 1 70 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 652 901 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 832 901 Solving 1 exact 1-band Schroedinger equation(s): Tridiagonal real symmetric eigenvalue solver: 802 901 Computing densities... QUANTUM-CURRENT-POISSON: Residual_EDensity = 3.777261323e-12 Residual_HDensity = 7.111816024e-14 QUANTUM-CURRENT-POISSON: Residual_EFermilevel = 0.000000000e+00 Residual_HFermilevel = 0.000000000e+00 QUANTUM-CURRENT-POISSON: Residual_Potential = 0.000000000e+00 *---- SOLVING QUANTUM-CURRENT-POISSON EQUATIONS FINISHED ---------------------------- Calculating classical integrated carrier densities as function of energy. Calculating quantum integrated carrier densities as function of energy. Calculating classical energy-resolved carrier densities. Calculating quantum energy-resolved carrier densities. Solving Quantum Mechanics ---- (quantum regions without density only) Solving Quantum Mechanics ---- (determine k-dispersion only) Calculating interband matrix elements... Calculating interband matrix elements... Calculating interband matrix elements... Calculating (only) transition energies... Calculating (only) transition energies... Calculating (only) transition energies... Calculating integrated generation/recombination/injection rates... Calculating density-based (semi-classical) emission spectra. ********* OUTPUT *************************************************************** Writing characteristics data(1)... Writing characteristics data(2)... Writing electrostatic potential... Writing electric field... Writing band gaps... Writing band edges... Writing electron mobility... Writing hole mobility... Writing integrated recombination rates... Writing recombination rate densities... Writing electron current density... Writing hole current density... Writing total currents... Writing power density... Writing Fermi levels... Writing results from quantum calculations... Writing carrier densities... Writing integrated energy-resolved densities... Writing energy-resolved densities... Writing emission spectra... Writing spontaneous emission density... Writing emission power density... ********* FINISHED CALCULATION ************************************************* End time: Wed 2022-03-09, 17:32:14 (+0100) Total Poisson Solver Time: 0.188[s] Total Current Solver Time: 0.005[s] Total Quantum Solver Time: 0.322[s] Total Time of Matrix Elements Calculation: 0.364[s] Simulator Run Time: 2.992[s] ================================================================================ DONE. ================================================================================
{'process': <Popen: returncode: 0 args: '"C:\\Program Files\\nextnano\\2021_12_24\\nextn...>, 'outputdirectory': 'D:\\nextnano output\\Superlattice_N_Wells_WF2', 'filename': 'Superlattice_N_Wells_WF2', 'logfile': 'D:\\nextnano output\\Superlattice_N_Wells_WF2\\Superlattice_N_Wells_WF2.log', 'cmd': '"C:\\Program Files\\nextnano\\2021_12_24\\nextnano++\\bin 64bit\\nextnano++_Intel_64bit.exe" --license "C:\\Users\\brandon.loke\\Documents\\nextnano\\License\\License_nnp.lic" --database "C:\\Program Files\\nextnano\\2021_12_24\\nextnano++\\Syntax\\database_nnp.in" --threads 0 --outputdirectory "D:\\nextnano output\\Superlattice_N_Wells_WF2" --noautooutdir "D:\\nextnano output\\Superlattice_N_Wells_WF2.in"', 'wdir': 'C:\\Program Files\\nextnano\\2021_12_24\\nextnano++\\bin 64bit'}
input_file.folder_output
'D:\\nextnano output\\Superlattice_N_Wells_WF2'
wf2Folder = nn.DataFolder(input_file.folder_output)
wf2Folder.show_tree()
Superlattice_N_Wells_WF2/ bias_00000/ Optical/ computed_absorption_spectrum_cm-1.dat computed_absorption_spectrum_eV.dat computed_absorption_spectrum_nm.dat computed_absorption_spectrum_THz.dat computed_gain_spectrum_cm-1.dat computed_gain_spectrum_eV.dat computed_gain_spectrum_nm.dat computed_gain_spectrum_THz.dat computed_imepsilon_spectrum_cm-1.dat computed_imepsilon_spectrum_eV.dat computed_imepsilon_spectrum_nm.dat computed_imepsilon_spectrum_THz.dat emission_photon_density.dat emission_power_density.dat emission_spectrum_photons_cm-1.dat emission_spectrum_photons_eV.dat emission_spectrum_photons_nm.dat emission_spectrum_photons_THz.dat emission_spectrum_power_cm-1.dat emission_spectrum_power_eV.dat emission_spectrum_power_nm.dat emission_spectrum_power_THz.dat stim_emission_spectrum_photons_cm-1.dat stim_emission_spectrum_photons_eV.dat stim_emission_spectrum_photons_nm.dat stim_emission_spectrum_photons_THz.dat stim_emission_spectrum_power_cm-1.dat stim_emission_spectrum_power_eV.dat stim_emission_spectrum_power_nm.dat stim_emission_spectrum_power_THz.dat Quantum/ amplitudes_quantum_region_Gamma_00000.dat amplitudes_quantum_region_HH_00000.dat amplitudes_quantum_region_LH_00000.dat amplitudes_quantum_region_SO_00000.dat amplitudes_shift_quantum_region_Gamma_00000.dat amplitudes_shift_quantum_region_HH_00000.dat amplitudes_shift_quantum_region_LH_00000.dat amplitudes_shift_quantum_region_SO_00000.dat energy_spectrum_quantum_region_Gamma_00000.dat energy_spectrum_quantum_region_HH_00000.dat energy_spectrum_quantum_region_LH_00000.dat energy_spectrum_quantum_region_SO_00000.dat interband_matrix_elements_quantum_region_HH_Gamma.fld interband_matrix_elements_quantum_region_HH_Gamma.txt interband_matrix_elements_quantum_region_LH_Gamma.fld interband_matrix_elements_quantum_region_LH_Gamma.txt interband_matrix_elements_quantum_region_SO_Gamma.fld interband_matrix_elements_quantum_region_SO_Gamma.txt occupation_quantum_region_Gamma.dat occupation_quantum_region_HH.dat occupation_quantum_region_LH.dat occupation_quantum_region_SO.dat probabilities_quantum_region_Gamma_00000.dat probabilities_quantum_region_HH_00000.dat probabilities_quantum_region_LH_00000.dat probabilities_quantum_region_SO_00000.dat probabilities_shift_quantum_region_Gamma_00000.dat probabilities_shift_quantum_region_HH_00000.dat probabilities_shift_quantum_region_LH_00000.dat probabilities_shift_quantum_region_SO_00000.dat transition_energies_quantum_region_HH_Gamma.fld transition_energies_quantum_region_HH_Gamma.txt transition_energies_quantum_region_LH_Gamma.fld transition_energies_quantum_region_LH_Gamma.txt transition_energies_quantum_region_SO_Gamma.fld transition_energies_quantum_region_SO_Gamma.txt bandedges.dat bandgap.dat bias_points.log current_electron.dat current_hole.dat current_total.dat density_electron.dat density_hole.dat electric_field.dat electron_density_vs_energy.fld fermi_level_all.dat fermi_level_electron.dat fermi_level_hole.dat hole_density_vs_energy.fld integrated_densities_vs_energy.dat internal_quantum_efficiency.dat iteration_current_poisson.dat iteration_quantum_current_poisson.dat iteration_quantum_current_poisson_details.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat joule_power_density.dat mobility_electron.dat mobility_hole.dat potential.dat power.dat recombination.dat total_charges.txt total_injection.txt total_injection_quantum_regions.txt total_recombination.txt total_recombination_quantum_regions.txt Strain/ hydrostatic_strain.dat strain_simulation.dat Structure/ alloy_composition.dat last_material_region.dat last_region.dat material.dat materials.txt bias_points.log grid_x.dat internal_quantum_efficiency.dat IV_characteristics.dat IV_electrons.dat IV_holes.dat job_done.txt power.dat simulation_database.txt simulation_info.txt simulation_input.txt Superlattice_N_Wells_WF2.in Superlattice_N_Wells_WF2.log variables_database.txt variables_input.txt
We will take similar steps to the exercise above where we plotted the wavefunction.
wf2 = (nn.DataFile(wf2Folder.go_to('bias_00000', 'Quantum',
'amplitudes_shift_quantum_region_Gamma_00000.dat'), product = software).variables['Psi_1'].value - bandedgeoffset) * 1000
bandedge = (nn.DataFile(wf2Folder.go_to('bias_00000', 'bandedges.dat'), product = software).variables['Gamma'].value - bandedgeoffset) * 1000
x = nn.DataFile(wf2Folder.go_to('bias_00000', 'bandedges.dat'), product = software).coords['x'].value
xwf2 = (nn.DataFile(wf2Folder.go_to('bias_00000', 'Quantum', 'amplitudes_shift_quantum_region_Gamma_00000.dat'), product = software).coords['x'].value)
Plotting the figure
fig, ax = plt.subplots()
ax.plot(x, bandedge, color = palette[0])
ax.plot(xwf2, wf2, palette[1])
ax.set_ylim([0,450])
ax.set_xlabel('Distance (nm)')
ax.set_ylabel('Energy (meV)')
ax.set_title('Multiple Quantum Well')
# plt.savefig('./Images/wf2.png', dpi = 2000)
Text(0.5, 1.0, 'Multiple Quantum Well')