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Messages - zhangfuchun

Pages: [1]
1
Scripts, Tutorials and Applications / error with plot the I-V
« on: March 22, 2010, 05:10 »
error:
Traceback (most recent call last):
  File ".\zipdir\NL\GUI\Core\Runner.py", line 220, in run
  File ".\zipdir\NL\GUI\Tools\CustomAnalyzer\Analyzers\IVCurve.py", line 40, in analyzer
  File ".\zipdir\NL\Analysis\TransmissionSpectrum.py", line 341, in current
  File ".\zipdir\NL\IO\NLLogger.py", line 66, in write
IOError: [Errno 9] Bad file descriptor


2
Scripts, Tutorials and Applications / Re: how to set up a calculation of an I-V curve for the two-probe system.
« on: March 18, 2010, 02:18 »
I wang to gain the complete script for the I-V curve for the two probe system(using the looping)
my code:(come from your BasicGrapheneTutorial.pdf:page:76)
------------------------------------------------------------
from NanoLanguage import *
#read in the old configuration

device_configuration = nlread("lih2li.nc",DeviceConfiguration)[0]
calculator = device_configuration.calculator()

# Define sample biases
voltage_list = numpy.linspace(0.1,1.0,10)
for voltage in voltage_list:

# Set the calculator and use the old scf state as starting input.
device_configuration.setCalculator(
calculator(electrode_voltages=(-0.5*voltage,0.5*voltage)*Volt ),
initial_state=device_configuration
)

#Analysis
filename = 'lih2li.nc'
electrostatic_potential = ElectrostaticDifferencePotential(device_configuration)
nlsave(filename, electrostatic_potential, object_id='pot'+str(voltage))
transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-5,5,200)*eV,
)
nlsave(filename, transmission_spectrum,object_id='trans'+str(voltage))
molecular_energy_spectrum = MolecularEnergySpectrum(
configuration=device_configuration,
energy_zero_parameter=FermiLevel,
projection_list=ProjectionList([Hydrogen])
)
nlsave(filename, molecular_energy_spectrum,object_id='mpsh'+str(voltage))

3
Scripts, Tutorials and Applications / Re: how to set up a calculation of an I-V curve for the two-probe system.
« on: March 18, 2010, 02:12 »
I add the code:
for i in [1,2,3]:
    print i
but the error is :
File "c:\docume~1\yazyq\locals~1\temp\11.py", in line
    device_configuration.setCalculator(
                       ^
IndentationError: expected an indented block
NanoLanguageScript execution failure

4
Scripts, Tutorials and Applications / how to set up a calculation of an I-V curve for the two-probe system.
« on: March 17, 2010, 11:20 »
as follow:
     ###############################################################
# NL Module imports
###############################################################
from NanoLanguage import *

###############################################################
# TwoProbe configuration
###############################################################

###############################################################
# Left electrode
###############################################################

# Set up lattice
vector_a = [5.76751646075, -4.50174304348e-33, 0.0]*Angstrom
vector_b = [-2.88375823037, 4.99481577175, 2.72677173011e-16]*Angstrom
vector_c = [-9.86076131526e-32, -3.85623756222e-16, 7.06373620597]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
left_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold, Gold]

# Define coordinates
left_electrode_coordinates = [[ 2.24397869,  2.13528941,  1.17728937],
                              [ 3.68585781,  2.9677587 ,  3.5318681 ],
                              [ 2.24397869,  3.800228  ,  5.88644684],
                              [ 0.80209958,  4.63269729,  1.17728937],
                              [ 5.12773692,  0.47035082,  3.5318681 ],
                              [ 3.68585781,  1.30282011,  5.88644684],
                              [-0.63977954,  2.13528941,  1.17728937],
                              [ 0.80209958,  2.9677587 ,  3.5318681 ],
                              [-0.63977954,  3.800228  ,  5.88644684],
                              [-2.08165865,  4.63269729,  1.17728937],
                              [ 2.24397869,  0.47035082,  3.5318681 ],
                              [ 0.80209958,  1.30282011,  5.88644684]]*Angstrom

# Set up configuration
left_electrode = BulkConfiguration(
    bravais_lattice=left_electrode_lattice,
    elements=left_electrode_elements,
    cartesian_coordinates=left_electrode_coordinates
    )

###############################################################
# Right electrode
###############################################################

# Set up lattice
vector_a = [5.76751646075, -4.50174304348e-33, 0.0]*Angstrom
vector_b = [-2.88375823037, 4.99481577175, 2.72677173011e-16]*Angstrom
vector_c = [-9.86076131526e-32, -3.85623756222e-16, 7.06373620597]*Angstrom
right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
right_electrode_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                            Gold, Gold]

# Define coordinates
right_electrode_coordinates = [[ 3.52353777,  1.19458777,  1.17728937],
                               [-0.80209958,  2.02705707,  3.5318681 ],
                               [ 3.52353777,  2.85952636,  5.88644684],
                               [ 2.08165865,  3.69199566,  1.17728937],
                               [-2.24397869,  4.52446495,  3.5318681 ],
                               [ 4.96541688,  0.36211848,  5.88644684],
                               [ 0.63977954,  1.19458777,  1.17728937],
                               [ 2.08165865,  2.02705707,  3.5318681 ],
                               [ 0.63977954,  2.85952636,  5.88644684],
                               [-0.80209958,  3.69199566,  1.17728937],
                               [ 0.63977954,  4.52446495,  3.5318681 ],
                               [ 2.08165865,  0.36211848,  5.88644684]]*Angstrom

# Set up configuration
right_electrode = BulkConfiguration(
    bravais_lattice=right_electrode_lattice,
    elements=right_electrode_elements,
    cartesian_coordinates=right_electrode_coordinates
    )

###############################################################
# Central region
###############################################################

# Set up lattice
vector_a = [5.76751646075, -4.50174304348e-33, 0.0]*Angstrom
vector_b = [-2.88375823037, 4.99481577175, 2.72677173011e-16]*Angstrom
vector_c = [0.0, 0.0, 23.6730584282]*Angstrom
central_region_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
central_region_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold, Gold, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
                           Sulfur, Sulfur, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
                           Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
                           Hydrogen, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold, Gold, Gold]

# Define coordinates
central_region_coordinates = [[  2.24397869,   2.13528941,   1.17728937],
                              [  3.68585781,   2.9677587 ,   3.5318681 ],
                              [  2.24397869,   3.800228  ,   5.88644684],
                              [  0.80209958,   4.63269729,   1.17728937],
                              [  5.12773692,   0.47035082,   3.5318681 ],
                              [  3.68585781,   1.30282011,   5.88644684],
                              [ -0.63977954,   2.13528941,   1.17728937],
                              [  0.80209958,   2.9677587 ,   3.5318681 ],
                              [ -0.63977954,   3.800228  ,   5.88644684],
                              [ -2.08165865,   4.63269729,   1.17728937],
                              [  2.24397869,   0.47035082,   3.5318681 ],
                              [  0.80209958,   1.30282011,   5.88644684],
                              [  0.63977954,   4.52446495,  14.22404472],
                              [  2.24397869,   0.47035082,   9.44901371],
                              [  1.18002575,   3.15916078,  12.12452871],
                              [  1.70373248,   1.83565499,  11.54852972],
                              [  1.71925849,   1.79641782,  10.01331992],
                              [  1.16449974,   3.19839795,  13.65973851],
                              [  2.24397869,   0.47035082,   7.78644684],
                              [  0.63977954,   4.52446495,  15.88661159],
                              [ -0.39473083,   4.71829786,  13.88812535],
                              [  4.14531548,   0.37886964,  13.88812535],
                              [  3.27848906,   0.27651792,   9.78493308],
                              [ -1.26155725,   4.61594613,   9.78493308],
                              [  2.18858957,   3.01378545,  14.03879739],
                              [  0.54401201,   2.36303172,  14.03879739],
                              [  2.33974622,   2.63178406,   9.63426104],
                              [  0.69516866,   1.98103032,   9.63426104],
                              [  0.15514836,   3.34416821,  11.74432312],
                              [  1.80081756,   3.99535391,  11.74432312],
                              [  2.72860987,   1.65064756,  11.9287353 ],
                              [  1.08294067,   0.99946187,  11.9287353 ],
                              [  3.52353777,   1.19458777,  17.78661159],
                              [ -0.80209958,   2.02705707,  20.14119033],
                              [  3.52353777,   2.85952636,  22.49576906],
                              [  2.08165865,   3.69199566,  17.78661159],
                              [ -2.24397869,   4.52446495,  20.14119033],
                              [  4.96541688,   0.36211848,  22.49576906],
                              [  0.63977954,   1.19458777,  17.78661159],
                              [  2.08165865,   2.02705707,  20.14119033],
                              [  0.63977954,   2.85952636,  22.49576906],
                              [ -0.80209958,   3.69199566,  17.78661159],
                              [  0.63977954,   4.52446495,  20.14119033],
                              [  2.08165865,   0.36211848,  22.49576906]]*Angstrom

# Set up configuration
central_region = BulkConfiguration(
    bravais_lattice=central_region_lattice,
    elements=central_region_elements,
    cartesian_coordinates=central_region_coordinates
    )

device_configuration = DeviceConfiguration(
    central_region,
    [left_electrode, right_electrode]
    )
nlprint(device_configuration)

###############################################################
# Calculator
###############################################################
#----------------------------------------
# Numerical Accuracy Settings
#----------------------------------------
left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(1, 1, 100),
    )

right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(1, 1, 100),
    )

#----------------------------------------
# Contour Integral Settings
#----------------------------------------
double_contour_integral_parameters = DoubleContourIntegralParameters(
    circle_points=50,
    )

#----------------------------------------
# Electrode Calculators
#----------------------------------------
left_electrode_calculator = HuckelCalculator(
    numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters,
    )

right_electrode_calculator = HuckelCalculator(
    numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters,
    )

#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceHuckelCalculator(
    contour_parameters=double_contour_integral_parameters,
    electrode_calculators=
        [left_electrode_calculator, right_electrode_calculator],
    electrode_voltages=( -0.5*Volt, 0.5*Volt)
    )

device_configuration.setCalculator(calculator)

###############################################################
# Analysis
###############################################################
device_configuration.update()
nlsave('1.nc', device_configuration)

transmission_spectrum = TransmissionSpectrum(
    configuration=device_configuration,
    energies=numpy.linspace(-5,5,200)*eV,
    kpoints=MonkhorstPackGrid(1,1,1),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    self_energy_calculator=KrylovSelfEnergy(),
    )
nlsave('1.nc', transmission_spectrum)
nlprint(transmission_spectrum)

from NanoLanguage import *
#read in the old configuration
device_configuration = nlread("1.nc",DeviceConfiguration)[0]
calculator = device_configuration.calculator()
# Define sample biases
voltage_list = numpy.linspace(0.1,1.0,10)
for voltage in voltage_list:

# Set the calculator and use the old scf state as starting input.
device_configuration.setCalculator(
calculator(electrode_voltages=(-0.5*voltage,0.5*voltage)*Volt ),
initial_state=device_configuration
)
#Analysis
filename = '1.nc'
electrostatic_potential = ElectrostaticDifferencePotential(device_configuration)
nlsave(filename, electrostatic_potential, object_id='pot'+str(voltage))
transmission_spectrum = TransmissionSpectrum(
configuration=device_configuration,
energies=numpy.linspace(-5,5,200)*eV,
)
nlsave(filename, transmission_spectrum,object_id='trans'+str(voltage))
molecular_energy_spectrum = MolecularEnergySpectrum(
configuration=device_configuration,
energy_zero_parameter=FermiLevel,
projection_list=ProjectionList([Hydrogen])
)
nlsave(filename, molecular_energy_spectrum,object_id='mpsh'+str(voltage) )
------------------------------------------------------------------------

However, I found some error, how do i deal with ?
--------------------------------------------------------------------------
   NanoLanguageScript execution started
+ -------------------------------------------------------------
  File "c:\docume~1\yazyq\locals~1\temp\9707668693419072.py", in line
    device_configuration.setCalculator(
                       ^
IndentationError: expected an indented block
NanoLanguageScript execution failure
+ -------------------------------------------------------------
| NanoLanguageScript execution finished
+ -------------------------------------------------------------

5
Installation and License Questions / Re: error with installing about ATK-SE-windows
« on: February 15, 2010, 02:52 »
error with installing about ATK-SE-windows：
  Sentinel RMS Development KIT:Error[0xc8001001]:
   client handle refers to an invalid licensing system.

6
Installation and License Questions / Re: error with installing about ATK-SE-windows
« on: February 15, 2010, 02:43 »
Quote from: zhangfuchun on January 22, 2010, 05:21
error with information:
     Sentinel RMS Development Kit:Error[88]: Operation in stand-alone mode using terminal client.This is not allowed by the vendor
     (ATK-SE-WINDOWS)
  

7
Installation and License Questions / error with installing about ATK-SE-windows
« on: January 22, 2010, 05:21 »
error with information:
     Sentinel RMS Development Kit:Error[88]: Operation in stand-alone mode using terminal client.This is not allowed by the vendor
     (ATK-SE-WINDOWS)
  

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