QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Zhongjun Li on November 11, 2012, 15:41
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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
-
ATK 2008.10 is no longer supported, and besides it's impossible to say anything without seeing the structure, even a quick guess. My basic assumption is that the calculation converges to zero density, but it could of course be many things, not least it's perfectly possible that there just is no current at this source-drain bias no matter how much gate voltage you apply. But first study the zero-gate transmission spectrum (and indeed log file) to see if all looks normal, or you have converged to a state with no electrons in the central region.
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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
-
Yes, it converges to zero density. This is a problem sometimes experienced with 2008.10, try our latest release instead.
-
Thank Kstokbro for your answer.
Is there any approach besides trying new version of ATK?