1
General Questions and Answers / Re: some qusestion about Id dependence on Vg
« on: May 31, 2013, 07:37 »
Thank Dr. Anders Blom for the reply. Ok, I will employ szp basis set to calculate again.
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2
General Questions and Answers / Re: some qusestion about Id dependence on Vg
« on: May 30, 2013, 17:19 »
the following is my script.
from ATK.TwoProbe import *
import numpy
import ATK
ATK.setVerbosityLevel(1)
# Read the atomic configuration from a VNL file
vnl_file = VNLFile("2-G-opt.vnl")
configurations = vnl_file.readAtomicConfigurations()
two_probe_conf = configurations["2-G-opt"]
###############################################
# setting global parameters
###############################################
kpoints = (50,1,30)
mesh_cutoff = 250.*Rydberg
xc = LDA.PZ
temperature = 300.*Kelvin
tolerance = 1e-6
diagonal_mixing_parameter = 0.02
history_steps = 15
max_steps = 1000
basis_set_parameters = [basisSetParameters(SingleZeta,element = Carbon),
basisSetParameters(SingleZeta,element = Nitrogen)]
###############################################
# setting two electrodes parameters
###############################################
electrode_brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters(
monkhorst_pack_parameters = (kpoints)
)
electrode_electron_density_parameters = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
electrode_iteration_control_parameters = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
electrode_iteration_mixing_parameters = iterationMixingParameters(
algorithm = IterationMixing.Pulay,
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
electrode_eigenstate_occupation_parameters = eigenstateOccupationParameters(
temperature = temperature
)
electrode_parameters = ElectrodeParameters(
brillouin_zone_integration_parameters = electrode_brillouin_zone_integration_parameters,
electron_density_parameters = electrode_electron_density_parameters,
eigenstate_occupation_parameters = electrode_eigenstate_occupation_parameters,
iteration_mixing_parameters = electrode_iteration_mixing_parameters,
iteration_control_parameters = electrode_iteration_control_parameters
)
###############################################
# setting scattering region parameters
###############################################
ite_mix_para = iterationMixingParameters(
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
ite_con_para = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
ele_den_para = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
two_probe_algorithm_parameters = twoProbeAlgorithmParameters(
electrode_constraint = ElectrodeConstraints.RealSpaceDensity,
initial_density_type = InitialDensityType.EquivalentBulk
)
energy_contour_integral_parameters = energyContourIntegralParameters(
circle_points = 300,
integral_lower_bound = 30.0*Rydberg,
fermi_line_points = 10,
fermi_function_poles = 4,
real_axis_infinitesimal = 0.01*electronVolt,
real_axis_point_density = 0.02*electronVolt
)
two_center_integral_parameters = twoCenterIntegralParameters(
cutoff = 2500.0*Rydberg,
points = 1024
)
use_old=False
#use_old=True
for voltage0 in numpy.arange(0.00, 6.00+0.50, 0.50): # gate_valtages
voltage = -voltage0
two_probe_method = TwoProbeMethod(
exchange_correlation_type = xc,
electrode_parameters = (electrode_parameters, electrode_parameters), ###############
electrode_voltages = (0.20, -0.20)*Volt, ## parameters##
iteration_mixing_parameters = ite_mix_para, ###############
iteration_control_parameters = ite_con_para,
energy_contour_integral_parameters = energy_contour_integral_parameters,
two_center_integral_parameters = two_center_integral_parameters,
electron_density_parameters = ele_den_para,
basis_set_parameters = basis_set_parameters,
algorithm_parameters = two_probe_algorithm_parameters
)
###############
#voltage = 0 ## parameters##
three_probe_method = GatedTwoProbeMethod( ###############
two_probe_method = two_probe_method, ###############
gate_voltage = voltage*Volt, ## parameters##
surface_atoms = (5, 5) ###############
)
if use_old:
scf = executeSelfConsistentCalculation(
atomic_configuration = two_probe_conf,
method = three_probe_method,
initial_calculation = Old_Scf,
runtime_parameters = runtimeParameters(verbosity_level = 1,
checkpoint_filename = 'GScf-gate-%.2f.nc' % voltage) ## parameters##
)
else:
scf = executeSelfConsistentCalculation(
atomic_configuration = two_probe_conf,
method = three_probe_method,
runtime_parameters = runtimeParameters(verbosity_level = 1,
checkpoint_filename = 'GScf-gate-%.2f.nc' % voltage)
)
use_old=True
Old_Scf=scf
current = calculateCurrent(scf)
print "%.1f\t\t%.2e" %(voltage, current.inUnitsOf(Ampere))
from ATK.TwoProbe import *
import numpy
import ATK
ATK.setVerbosityLevel(1)
# Read the atomic configuration from a VNL file
vnl_file = VNLFile("2-G-opt.vnl")
configurations = vnl_file.readAtomicConfigurations()
two_probe_conf = configurations["2-G-opt"]
###############################################
# setting global parameters
###############################################
kpoints = (50,1,30)
mesh_cutoff = 250.*Rydberg
xc = LDA.PZ
temperature = 300.*Kelvin
tolerance = 1e-6
diagonal_mixing_parameter = 0.02
history_steps = 15
max_steps = 1000
basis_set_parameters = [basisSetParameters(SingleZeta,element = Carbon),
basisSetParameters(SingleZeta,element = Nitrogen)]
###############################################
# setting two electrodes parameters
###############################################
electrode_brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters(
monkhorst_pack_parameters = (kpoints)
)
electrode_electron_density_parameters = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
electrode_iteration_control_parameters = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
electrode_iteration_mixing_parameters = iterationMixingParameters(
algorithm = IterationMixing.Pulay,
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
electrode_eigenstate_occupation_parameters = eigenstateOccupationParameters(
temperature = temperature
)
electrode_parameters = ElectrodeParameters(
brillouin_zone_integration_parameters = electrode_brillouin_zone_integration_parameters,
electron_density_parameters = electrode_electron_density_parameters,
eigenstate_occupation_parameters = electrode_eigenstate_occupation_parameters,
iteration_mixing_parameters = electrode_iteration_mixing_parameters,
iteration_control_parameters = electrode_iteration_control_parameters
)
###############################################
# setting scattering region parameters
###############################################
ite_mix_para = iterationMixingParameters(
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
ite_con_para = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
ele_den_para = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
two_probe_algorithm_parameters = twoProbeAlgorithmParameters(
electrode_constraint = ElectrodeConstraints.RealSpaceDensity,
initial_density_type = InitialDensityType.EquivalentBulk
)
energy_contour_integral_parameters = energyContourIntegralParameters(
circle_points = 300,
integral_lower_bound = 30.0*Rydberg,
fermi_line_points = 10,
fermi_function_poles = 4,
real_axis_infinitesimal = 0.01*electronVolt,
real_axis_point_density = 0.02*electronVolt
)
two_center_integral_parameters = twoCenterIntegralParameters(
cutoff = 2500.0*Rydberg,
points = 1024
)
use_old=False
#use_old=True
for voltage0 in numpy.arange(0.00, 6.00+0.50, 0.50): # gate_valtages
voltage = -voltage0
two_probe_method = TwoProbeMethod(
exchange_correlation_type = xc,
electrode_parameters = (electrode_parameters, electrode_parameters), ###############
electrode_voltages = (0.20, -0.20)*Volt, ## parameters##
iteration_mixing_parameters = ite_mix_para, ###############
iteration_control_parameters = ite_con_para,
energy_contour_integral_parameters = energy_contour_integral_parameters,
two_center_integral_parameters = two_center_integral_parameters,
electron_density_parameters = ele_den_para,
basis_set_parameters = basis_set_parameters,
algorithm_parameters = two_probe_algorithm_parameters
)
###############
#voltage = 0 ## parameters##
three_probe_method = GatedTwoProbeMethod( ###############
two_probe_method = two_probe_method, ###############
gate_voltage = voltage*Volt, ## parameters##
surface_atoms = (5, 5) ###############
)
if use_old:
scf = executeSelfConsistentCalculation(
atomic_configuration = two_probe_conf,
method = three_probe_method,
initial_calculation = Old_Scf,
runtime_parameters = runtimeParameters(verbosity_level = 1,
checkpoint_filename = 'GScf-gate-%.2f.nc' % voltage) ## parameters##
)
else:
scf = executeSelfConsistentCalculation(
atomic_configuration = two_probe_conf,
method = three_probe_method,
runtime_parameters = runtimeParameters(verbosity_level = 1,
checkpoint_filename = 'GScf-gate-%.2f.nc' % voltage)
)
use_old=True
Old_Scf=scf
current = calculateCurrent(scf)
print "%.1f\t\t%.2e" %(voltage, current.inUnitsOf(Ampere))
3
General Questions and Answers / some qusestion about Id dependence on Vg
« on: May 30, 2013, 17:13 »
Dear everyone,
At a certain bias voltage of 0.4 V, I have calculated drain current of Id at different gate voltages. when the gate voltages are set to -6,-5,-4,-3,-2,-1,0,1,2,3,4,5,6 V, the dependent curve of Id on gate voltages is smooth, and the trend is consistent with the experimental result. However, as the gate voltages are set to fractions, such as -6.5,-5.5,-4.5,-3.5,-2.5,-1.5,......or -6.1,-6.2,-6.3,-6.4,-6.5,-6.6,......, the curve shows very obvious oscillations. I can not understand and resolve my question. Have you experienced this case? maybe your experiences can lead me out of my troubles. Thank you for your attention.
At a certain bias voltage of 0.4 V, I have calculated drain current of Id at different gate voltages. when the gate voltages are set to -6,-5,-4,-3,-2,-1,0,1,2,3,4,5,6 V, the dependent curve of Id on gate voltages is smooth, and the trend is consistent with the experimental result. However, as the gate voltages are set to fractions, such as -6.5,-5.5,-4.5,-3.5,-2.5,-1.5,......or -6.1,-6.2,-6.3,-6.4,-6.5,-6.6,......, the curve shows very obvious oscillations. I can not understand and resolve my question. Have you experienced this case? maybe your experiences can lead me out of my troubles. Thank you for your attention.
4
General Questions and Answers / Re: SError: [Errno 2] No such file or directory prsented by ATK
« on: January 20, 2013, 16:20 »
Dear Prof. Anders Blom,
Thank you for your reply. I have run scf in parallel by several cpu, and then calculated ldos by one cpu. The website link you gave may help me, I try it later.
Thank you for your reply. I have run scf in parallel by several cpu, and then calculated ldos by one cpu. The website link you gave may help me, I try it later.
5
General Questions and Answers / SError: [Errno 2] No such file or directory prsented by ATK
« on: January 19, 2013, 07:02 »
Dear everyone,
In order to achieve local density of state of my system, I want to write the configurations, electron density, and LDOS to a vnl file named LDOS-10.VNL, the part script as following:
...................................
two_probe_conf = configurations["aaaa"]
....................................
# Calculate electron density from old NetCDF data
electron_density = calculateElectronDensity(scf)
# Calculate local DOS for non-electrode atoms
ldos = calculateLocalDensityOfStates(
scf,
energy = 0.0*eV,
quantum_number = (0.0,0.0)
)
# Store obtained results in vnl file using different IDs
file=VNLFile("LDOS-10.vnl"
file.addToSample(two_probe_conf, 'LDOS-10') ＃line 173
file.addToSample(electron_density, 'LDOS-10') ＃line 174
file.addToSample(ldos, 'LDOS-10') ＃line 175
the above script can not work, and the errors are as
SError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
Traceback (most recent call last):
File "<string>", line 174, in ?
OSError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
Traceback (most recent call last):
File "GhG9_LDOS_Vb04.py", line 174, in ?
vnl_file.addToSample(electron_density, 'LDOS-10')
OSError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
Traceback (most recent call last):
File "<string>", line 175, in ?
OSError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
These errors may be caused by the writing data in parallel version of ATK.
How can I modify my script to resolve my question. Now I have no enough money to buy higher version of ATK.
Thank you for your attention.
In order to achieve local density of state of my system, I want to write the configurations, electron density, and LDOS to a vnl file named LDOS-10.VNL, the part script as following:
...................................
two_probe_conf = configurations["aaaa"]
....................................
# Calculate electron density from old NetCDF data
electron_density = calculateElectronDensity(scf)
# Calculate local DOS for non-electrode atoms
ldos = calculateLocalDensityOfStates(
scf,
energy = 0.0*eV,
quantum_number = (0.0,0.0)
)
# Store obtained results in vnl file using different IDs
file=VNLFile("LDOS-10.vnl"
file.addToSample(two_probe_conf, 'LDOS-10') ＃line 173
file.addToSample(electron_density, 'LDOS-10') ＃line 174
file.addToSample(ldos, 'LDOS-10') ＃line 175
the above script can not work, and the errors are as
SError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
Traceback (most recent call last):
File "<string>", line 174, in ?
OSError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
Traceback (most recent call last):
File "GhG9_LDOS_Vb04.py", line 174, in ?
vnl_file.addToSample(electron_density, 'LDOS-10')
OSError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
Traceback (most recent call last):
File "<string>", line 175, in ?
OSError: [Errno 2] No such file or directory: 'LDOS-10.vnl'
These errors may be caused by the writing data in parallel version of ATK.
How can I modify my script to resolve my question. Now I have no enough money to buy higher version of ATK.
Thank you for your attention.
6
General Questions and Answers / Re: some troubles in studying I-Vg relation for a three-probe system
« on: November 23, 2012, 11:10 »
Thank Kstokbro for your answer.
Is there any approach besides trying new version of ATK?
Is there any approach besides trying new version of ATK?
7
General Questions and Answers / Re: some troubles in studying I-Vg relation for a three-probe system
« on: November 14, 2012, 02:55 »
Thank Anders Blom for the reply.
I has been confused by this question. I guessed that the parameter of integral_lower_bound was set too low, resulting in charge missing in the integrationand . Thus I changed it to be 20.0*Rydberg, and the circle_points was correspondingly set to be 100. However, the result was wrong as follwings.
Being eager to receive advise from anyone. Thank you.
# ----------------------------------------------------------------
# Electrodes Calculation
# ----------------------------------------------------------------
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : q = -0.00713 e
# sc 1 : q = -0.00716 e Ebs = -5007.96716 Ry dRho = 3.0804E-03 dEbs = -5.0080E+03 Ry dH = 2.9397E-01 Ry
# sc 2 : q = -0.00716 e Ebs = -5007.96696 Ry dRho = 3.5417E-04 dEbs = 2.0413E-04 Ry dH = 2.6507E-01 Ry
# sc 3 : q = -0.00716 e Ebs = -5007.96873 Ry dRho = 2.7371E-03 dEbs = -1.7741E-03 Ry dH = 1.8031E-03 Ry
# sc 4 : q = -0.00716 e Ebs = -5007.96877 Ry dRho = 1.5004E-05 dEbs = -3.6600E-05 Ry dH = 1.1175E-04 Ry
# sc 5 : q = -0.00716 e Ebs = -5007.96918 Ry dRho = 1.4129E-07 dEbs = -4.0608E-04 Ry dH = 1.1361E-06 Ry
# sc 6 : q = -0.00716 e Ebs = -5007.96917 Ry dRho = 1.1693E-09 dEbs = 3.5890E-06 Ry dH = 6.8041E-08 Ry
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
# ----------------------------------------------------------------
# Electrodes Calculation
# ----------------------------------------------------------------
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : q = -0.00716 e
# sc 1 : q = -0.00716 e Ebs = -5007.95949 Ry dRho = 3.0764E-03 dEbs = -5.0080E+03 Ry dH = 2.6476E-01 Ry
# sc 2 : q = -0.00716 e Ebs = -5007.96000 Ry dRho = 3.1929E-04 dEbs = -5.0201E-04 Ry dH = 2.3826E-01 Ry
# sc 3 : q = -0.00716 e Ebs = -5007.96404 Ry dRho = 2.4938E-03 dEbs = -4.0450E-03 Ry dH = 1.0751E-04 Ry
# sc 4 : q = -0.00716 e Ebs = -5007.96419 Ry dRho = 1.4578E-07 dEbs = -1.4592E-04 Ry dH = 8.4174E-05 Ry
# sc 5 : q = -0.00716 e Ebs = -5007.96450 Ry dRho = 1.1899E-07 dEbs = -3.1702E-04 Ry dH = 6.4145E-08 Ry
# sc 6 : q = -0.00716 e Ebs = -5007.96450 Ry dRho = 4.5952E-10 dEbs = 7.5325E-07 Ry dH = 1.9402E-08 Ry
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
I has been confused by this question. I guessed that the parameter of integral_lower_bound was set too low, resulting in charge missing in the integrationand . Thus I changed it to be 20.0*Rydberg, and the circle_points was correspondingly set to be 100. However, the result was wrong as follwings.
Being eager to receive advise from anyone. Thank you.
# ----------------------------------------------------------------
# Electrodes Calculation
# ----------------------------------------------------------------
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : q = -0.00713 e
# sc 1 : q = -0.00716 e Ebs = -5007.96716 Ry dRho = 3.0804E-03 dEbs = -5.0080E+03 Ry dH = 2.9397E-01 Ry
# sc 2 : q = -0.00716 e Ebs = -5007.96696 Ry dRho = 3.5417E-04 dEbs = 2.0413E-04 Ry dH = 2.6507E-01 Ry
# sc 3 : q = -0.00716 e Ebs = -5007.96873 Ry dRho = 2.7371E-03 dEbs = -1.7741E-03 Ry dH = 1.8031E-03 Ry
# sc 4 : q = -0.00716 e Ebs = -5007.96877 Ry dRho = 1.5004E-05 dEbs = -3.6600E-05 Ry dH = 1.1175E-04 Ry
# sc 5 : q = -0.00716 e Ebs = -5007.96918 Ry dRho = 1.4129E-07 dEbs = -4.0608E-04 Ry dH = 1.1361E-06 Ry
# sc 6 : q = -0.00716 e Ebs = -5007.96917 Ry dRho = 1.1693E-09 dEbs = 3.5890E-06 Ry dH = 6.8041E-08 Ry
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
-4.0 -6.80e-21
# ----------------------------------------------------------------
# Electrodes Calculation
# ----------------------------------------------------------------
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : Fermi Energy = 0.00000 Ry
# sc 1 : Fermi Energy = -0.40330 Ry Ebs = -107.59002 Ry dRho = 1.8774E+00 dEbs = -1.0759E+02 Ry dH = 3.4829E-01 Ry
# sc 2 : Fermi Energy = -0.37937 Ry Ebs = -105.36816 Ry dRho = 1.9523E-02 dEbs = 2.2219E+00 Ry dH = 2.8201E-01 Ry
# sc 3 : Fermi Energy = -0.29754 Ry Ebs = -96.63868 Ry dRho = 2.1721E-01 dEbs = 8.7295E+00 Ry dH = 4.9657E-01 Ry
# sc 4 : Fermi Energy = -0.28536 Ry Ebs = -95.23193 Ry dRho = 2.7553E-01 dEbs = 1.4067E+00 Ry dH = 3.1041E-01 Ry
# sc 5 : Fermi Energy = -0.27090 Ry Ebs = -92.79956 Ry dRho = 1.8471E-01 dEbs = 2.4324E+00 Ry dH = 1.2587E-01 Ry
# sc 6 : Fermi Energy = -0.27136 Ry Ebs = -92.42417 Ry dRho = 1.6875E-01 dEbs = 3.7540E-01 Ry dH = 3.3806E-01 Ry
# sc 7 : Fermi Energy = -0.27152 Ry Ebs = -92.29207 Ry dRho = 7.7558E-02 dEbs = 1.3210E-01 Ry dH = 1.3710E-01 Ry
# sc 8 : Fermi Energy = -0.27156 Ry Ebs = -92.25662 Ry dRho = 8.9730E-03 dEbs = 3.5449E-02 Ry dH = 1.6009E-01 Ry
# sc 9 : Fermi Energy = -0.27152 Ry Ebs = -92.40973 Ry dRho = 6.6951E-02 dEbs = -1.5311E-01 Ry dH = 1.6005E-02 Ry
# sc 10 : Fermi Energy = -0.27150 Ry Ebs = -92.41547 Ry dRho = 4.3131E-03 dEbs = -5.7391E-03 Ry dH = 4.7138E-03 Ry
# sc 11 : Fermi Energy = -0.27155 Ry Ebs = -92.42627 Ry dRho = 5.8759E-04 dEbs = -1.0798E-02 Ry dH = 3.6406E-03 Ry
# sc 12 : Fermi Energy = -0.27176 Ry Ebs = -92.43137 Ry dRho = 2.9600E-03 dEbs = -5.0996E-03 Ry dH = 3.9360E-03 Ry
# sc 13 : Fermi Energy = -0.27176 Ry Ebs = -92.43426 Ry dRho = 1.4531E-03 dEbs = -2.8875E-03 Ry dH = 1.9517E-04 Ry
# sc 14 : Fermi Energy = -0.27178 Ry Ebs = -92.43534 Ry dRho = 1.0848E-04 dEbs = -1.0841E-03 Ry dH = 1.2221E-04 Ry
# sc 15 : Fermi Energy = -0.27178 Ry Ebs = -92.43560 Ry dRho = 5.0903E-05 dEbs = -2.5900E-04 Ry dH = 9.8672E-05 Ry
# sc 16 : Fermi Energy = -0.27179 Ry Ebs = -92.43588 Ry dRho = 4.9781E-05 dEbs = -2.8561E-04 Ry dH = 5.6972E-05 Ry
# sc 17 : Fermi Energy = -0.27180 Ry Ebs = -92.43630 Ry dRho = 3.7144E-05 dEbs = -4.1400E-04 Ry dH = 1.7289E-05 Ry
# sc 18 : Fermi Energy = -0.27181 Ry Ebs = -92.43643 Ry dRho = 1.5774E-05 dEbs = -1.3117E-04 Ry dH = 2.0094E-05 Ry
# sc 19 : Fermi Energy = -0.27181 Ry Ebs = -92.43651 Ry dRho = 1.4072E-05 dEbs = -7.8119E-05 Ry dH = 1.1251E-05 Ry
# sc 0 : q = -0.00716 e
# sc 1 : q = -0.00716 e Ebs = -5007.95949 Ry dRho = 3.0764E-03 dEbs = -5.0080E+03 Ry dH = 2.6476E-01 Ry
# sc 2 : q = -0.00716 e Ebs = -5007.96000 Ry dRho = 3.1929E-04 dEbs = -5.0201E-04 Ry dH = 2.3826E-01 Ry
# sc 3 : q = -0.00716 e Ebs = -5007.96404 Ry dRho = 2.4938E-03 dEbs = -4.0450E-03 Ry dH = 1.0751E-04 Ry
# sc 4 : q = -0.00716 e Ebs = -5007.96419 Ry dRho = 1.4578E-07 dEbs = -1.4592E-04 Ry dH = 8.4174E-05 Ry
# sc 5 : q = -0.00716 e Ebs = -5007.96450 Ry dRho = 1.1899E-07 dEbs = -3.1702E-04 Ry dH = 6.4145E-08 Ry
# sc 6 : q = -0.00716 e Ebs = -5007.96450 Ry dRho = 4.5952E-10 dEbs = 7.5325E-07 Ry dH = 1.9402E-08 Ry
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
-3.6 -6.80e-21
8
General Questions and Answers / some troubles in studying I-Vg relation for a three-probe system
« on: November 11, 2012, 15:41 »
Dear everyone,
I calculated the dependence of electric currents on gate voltage for my three_probe system, some things have troubled me till now. To be specific, a series of gate voltages (..., -3, -2.4, -2.0, -1.6, -1.2, -0.8, -0.4, 0.0, 0.4, 0.8, 1.2, 1.6, 2.0V, ...) were respectively applied to the three_probe system with the same bias voltage of 2V, but the calculated electric currents almostly remained constant. I can not understand this result. The followings are my scripts and some results. The version of my ATK is 2008.10.0. Does anyone have the similar experience, and could you give any advice?
Thank you for your attentions.
I-Vg_Vd.py
from ATK.TwoProbe import *
import numpy
import ATK
ATK.setVerbosityLevel(1)
#############################################################
##### Read the atomic configuration from a VNL file##########
#############################################################
vnl_file = VNLFile("xxxx.vnl")
configurations = vnl_file.readAtomicConfigurations()
two_probe_conf = configurations["xxxx"]
###############################################
# setting global parameters
###############################################
kpoints = (1,1,50)
mesh_cutoff = 150.*Rydberg
xc = GGA.PBE
temperature = 300.*Kelvin
tolerance = 1e-4
diagonal_mixing_parameter = 0.10
history_steps = 6
max_steps = 300
###############################################
# setting basis sets
###############################################
basis_set_parameters = [basisSetParameters(DoubleZetaPolarized,element = Carbon),
basisSetParameters(DoubleZetaPolarized,element = Hydrogen)]
scf = restoreSelfConsistentCalculation("yyy.nc")
###############################################
# setting two electrodes parameters
###############################################
electrode_brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters(
monkhorst_pack_parameters = (kpoints)
)
electrode_electron_density_parameters = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
electrode_iteration_control_parameters = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
electrode_iteration_mixing_parameters = iterationMixingParameters(
algorithm = IterationMixing.Pulay,
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
electrode_eigenstate_occupation_parameters = eigenstateOccupationParameters(
temperature = temperature
)
electrode_parameters = ElectrodeParameters(
brillouin_zone_integration_parameters = electrode_brillouin_zone_integration_parameters,
electron_density_parameters = electrode_electron_density_parameters,
eigenstate_occupation_parameters = electrode_eigenstate_occupation_parameters,
iteration_mixing_parameters = electrode_iteration_mixing_parameters,
iteration_control_parameters = electrode_iteration_control_parameters
)
###############################################
# setting scattering region parameters
###############################################
ite_mix_para = iterationMixingParameters(
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
ite_con_para = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
ele_den_para = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
two_probe_algorithm_parameters = twoProbeAlgorithmParameters(
electrode_constraint = ElectrodeConstraints.RealSpaceDensity,
initial_density_type = InitialDensityType.EquivalentBulk
)
energy_contour_integral_parameters = energyContourIntegralParameters(
circle_points = 50,
integral_lower_bound = 4.0*Rydberg,
fermi_line_points = 10,
fermi_function_poles = 4,
real_axis_infinitesimal = 0.01*electronVolt,
real_axis_point_density = 0.02*electronVolt
)
two_center_integral_parameters = twoCenterIntegralParameters(
cutoff = 2500.0*Rydberg,
points = 1024
)
#################################################################################
###################### TwoProbeMethod and ThreeProbeMethod ###################
#################################################################################
for voltage in numpy.arange(-6.0, 6.0+0.5, 0.4): # gate_valtages
two_probe_method = TwoProbeMethod(
exchange_correlation_type = xc,
electrode_parameters = (electrode_parameters, electrode_parameters),
electrode_voltages = (-1.0, 1.0)*Volt,
iteration_mixing_parameters = ite_mix_para,
iteration_control_parameters = ite_con_para,
energy_contour_integral_parameters = energy_contour_integral_parameters,
two_center_integral_parameters = two_center_integral_parameters,
electron_density_parameters = ele_den_para,
basis_set_parameters = basis_set_parameters,
algorithm_parameters = two_probe_algorithm_parameters
)
three_probe_method = GatedTwoProbeMethod(
two_probe_method = two_probe_method,
gate_voltage = (voltage)*Volt,
surface_atoms = (48,36)
)
###########################################################################################
###################### SCF #############################################################
###########################################################################################
scf = executeSelfConsistentCalculation(
atomic_configuration = two_probe_conf,
method = three_probe_method,
initial_calculation = scf,
runtime_parameters = runtimeParameters(verbosity_level = 1,
checkpoint_filename = 'GhgScfTrans-gate-%.1f.nc' % voltage)
)
############################################################################################
################### Calculate physical properties ##########################################
############################################################################################
current = calculateCurrent(scf)
############################################################################################
################### OutPuts ##########################################
############################################################################################
print "%.1f\t\t%.2e" %(voltage, current.inUnitsOf(Ampere))
some resuts
-4.0 -6.79e-21
-3.9 -6.79e-21
-3.9 -6.79e-21
-3.8 -6.79e-21
-3.7 -6.79e-21
-3.6 -6.80e-21
-3.5 -6.80e-21
-3.4 -6.80e-21
-3.3 -6.80e-21
-3.2 -6.80e-21
-3.1 -6.80e-21
-3.0 -6.80e-21
-2.9 -6.80e-21
-2.8 -6.80e-21
-2.7 -6.80e-21
-2.6 -6.80e-21
-2.5 -6.80e-21
-2.4 -6.80e-21
-2.3 -6.80e-21
-2.2 -6.80e-21
-2.1 -6.80e-21
-2.0 -6.80e-21
-1.9 -6.80e-21
-1.8 -6.80e-21
-1.7 -6.80e-21
-1.6 -6.80e-21
-1.5 -6.80e-21
-1.4 -6.80e-21
-1.3 -6.80e-21
-1.2 -6.80e-21
-1.1 -6.80e-21
-1.0 -6.80e-21
-0.9 -6.81e-21
-0.8 -6.81e-21
-0.7 -6.81e-21
-0.6 -6.81e-21
-0.5 -6.81e-21
-0.4 -6.81e-21
....
4.0 -6.82e-21
I calculated the dependence of electric currents on gate voltage for my three_probe system, some things have troubled me till now. To be specific, a series of gate voltages (..., -3, -2.4, -2.0, -1.6, -1.2, -0.8, -0.4, 0.0, 0.4, 0.8, 1.2, 1.6, 2.0V, ...) were respectively applied to the three_probe system with the same bias voltage of 2V, but the calculated electric currents almostly remained constant. I can not understand this result. The followings are my scripts and some results. The version of my ATK is 2008.10.0. Does anyone have the similar experience, and could you give any advice?
Thank you for your attentions.
I-Vg_Vd.py
from ATK.TwoProbe import *
import numpy
import ATK
ATK.setVerbosityLevel(1)
#############################################################
##### Read the atomic configuration from a VNL file##########
#############################################################
vnl_file = VNLFile("xxxx.vnl")
configurations = vnl_file.readAtomicConfigurations()
two_probe_conf = configurations["xxxx"]
###############################################
# setting global parameters
###############################################
kpoints = (1,1,50)
mesh_cutoff = 150.*Rydberg
xc = GGA.PBE
temperature = 300.*Kelvin
tolerance = 1e-4
diagonal_mixing_parameter = 0.10
history_steps = 6
max_steps = 300
###############################################
# setting basis sets
###############################################
basis_set_parameters = [basisSetParameters(DoubleZetaPolarized,element = Carbon),
basisSetParameters(DoubleZetaPolarized,element = Hydrogen)]
scf = restoreSelfConsistentCalculation("yyy.nc")
###############################################
# setting two electrodes parameters
###############################################
electrode_brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters(
monkhorst_pack_parameters = (kpoints)
)
electrode_electron_density_parameters = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
electrode_iteration_control_parameters = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
electrode_iteration_mixing_parameters = iterationMixingParameters(
algorithm = IterationMixing.Pulay,
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
electrode_eigenstate_occupation_parameters = eigenstateOccupationParameters(
temperature = temperature
)
electrode_parameters = ElectrodeParameters(
brillouin_zone_integration_parameters = electrode_brillouin_zone_integration_parameters,
electron_density_parameters = electrode_electron_density_parameters,
eigenstate_occupation_parameters = electrode_eigenstate_occupation_parameters,
iteration_mixing_parameters = electrode_iteration_mixing_parameters,
iteration_control_parameters = electrode_iteration_control_parameters
)
###############################################
# setting scattering region parameters
###############################################
ite_mix_para = iterationMixingParameters(
diagonal_mixing_parameter = diagonal_mixing_parameter,
quantity = IterationMixing.Hamiltonian,
history_steps = history_steps
)
ite_con_para = iterationControlParameters(
tolerance = tolerance,
criterion = IterationControl.Strict,
max_steps = max_steps
)
ele_den_para = electronDensityParameters(
mesh_cutoff = mesh_cutoff,
)
two_probe_algorithm_parameters = twoProbeAlgorithmParameters(
electrode_constraint = ElectrodeConstraints.RealSpaceDensity,
initial_density_type = InitialDensityType.EquivalentBulk
)
energy_contour_integral_parameters = energyContourIntegralParameters(
circle_points = 50,
integral_lower_bound = 4.0*Rydberg,
fermi_line_points = 10,
fermi_function_poles = 4,
real_axis_infinitesimal = 0.01*electronVolt,
real_axis_point_density = 0.02*electronVolt
)
two_center_integral_parameters = twoCenterIntegralParameters(
cutoff = 2500.0*Rydberg,
points = 1024
)
#################################################################################
###################### TwoProbeMethod and ThreeProbeMethod ###################
#################################################################################
for voltage in numpy.arange(-6.0, 6.0+0.5, 0.4): # gate_valtages
two_probe_method = TwoProbeMethod(
exchange_correlation_type = xc,
electrode_parameters = (electrode_parameters, electrode_parameters),
electrode_voltages = (-1.0, 1.0)*Volt,
iteration_mixing_parameters = ite_mix_para,
iteration_control_parameters = ite_con_para,
energy_contour_integral_parameters = energy_contour_integral_parameters,
two_center_integral_parameters = two_center_integral_parameters,
electron_density_parameters = ele_den_para,
basis_set_parameters = basis_set_parameters,
algorithm_parameters = two_probe_algorithm_parameters
)
three_probe_method = GatedTwoProbeMethod(
two_probe_method = two_probe_method,
gate_voltage = (voltage)*Volt,
surface_atoms = (48,36)
)
###########################################################################################
###################### SCF #############################################################
###########################################################################################
scf = executeSelfConsistentCalculation(
atomic_configuration = two_probe_conf,
method = three_probe_method,
initial_calculation = scf,
runtime_parameters = runtimeParameters(verbosity_level = 1,
checkpoint_filename = 'GhgScfTrans-gate-%.1f.nc' % voltage)
)
############################################################################################
################### Calculate physical properties ##########################################
############################################################################################
current = calculateCurrent(scf)
############################################################################################
################### OutPuts ##########################################
############################################################################################
print "%.1f\t\t%.2e" %(voltage, current.inUnitsOf(Ampere))
some resuts
-4.0 -6.79e-21
-3.9 -6.79e-21
-3.9 -6.79e-21
-3.8 -6.79e-21
-3.7 -6.79e-21
-3.6 -6.80e-21
-3.5 -6.80e-21
-3.4 -6.80e-21
-3.3 -6.80e-21
-3.2 -6.80e-21
-3.1 -6.80e-21
-3.0 -6.80e-21
-2.9 -6.80e-21
-2.8 -6.80e-21
-2.7 -6.80e-21
-2.6 -6.80e-21
-2.5 -6.80e-21
-2.4 -6.80e-21
-2.3 -6.80e-21
-2.2 -6.80e-21
-2.1 -6.80e-21
-2.0 -6.80e-21
-1.9 -6.80e-21
-1.8 -6.80e-21
-1.7 -6.80e-21
-1.6 -6.80e-21
-1.5 -6.80e-21
-1.4 -6.80e-21
-1.3 -6.80e-21
-1.2 -6.80e-21
-1.1 -6.80e-21
-1.0 -6.80e-21
-0.9 -6.81e-21
-0.8 -6.81e-21
-0.7 -6.81e-21
-0.6 -6.81e-21
-0.5 -6.81e-21
-0.4 -6.81e-21
....
4.0 -6.82e-21
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