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Pages: [1]
1
General Questions and Answers / Benzene Single Electron Transistor
« on: January 4, 2013, 10:29 »
Sir
In the SET environment the charging energies in the paper titled "First-principles modelling of molecular
single-electron transistors" by Stokbro sir and the values given in the Benzene SET manual by ATK are different.
as per the paper by sir stokbro
SET 7.70 5.41 -2.26 -4.88 were ionization energies and electron affinities

and as per the manual it is

+2 -10.17
+1 -7.5
0   -7.5
-1  2.35
I shall be awaiting your reply
Regards
Researcher


Please do reply
Regards
researcher

2
General Questions and Answers / Benzene Single Electron Transistor
« on: January 4, 2013, 10:15 »
Sir
In the SET environment the charging energies in the paper titled "First-principles modelling of molecular
single-electron transistors" by Stokbro sir and the values given in the Benzene SET manual by ATK are different.
Please do reply
Regards
researcher

3
General Questions and Answers / Re: Single Electron Transistor
« on: December 28, 2012, 10:23 »
sir
as suggested by you i ran total energy for te vs gv plot but it showed the following error



+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.2.2 [Build 3069]                                        |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "c:\users\guest\appdata\local\temp\9424093850827525.py", line 3, in <module>
    from readTotalEnergy import readTotalEnergy
ImportError: No module named readTotalEnergy
NanoLanguageScript execution failure
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+

please do reply


4
General Questions and Answers / Re: Single Electron Transistor
« on: December 28, 2012, 08:07 »
from NL.IO.NLSaveUtilities import nlinspect
#define function for reading in total energy and gate voltage data from a file
def readTotalEnergy(filename):
    """
    function for reading a list of total energies and gate voltages from a file
       @param filename : filename of the netcdf file
       @return voltages, energies : list of gate voltages and energies
                                    found in filename
    """
    if filename == None:
        return
    #get list of data in file
    file_data = nlinspect(filename)
    if file_data == None:
        raise ValueError, "Wrong file format"
    total_energy_list = numpy.array([])
    gate_voltage_list = numpy.array([])
    for id in file_data:
        if (id[0] == 'TotalEnergy'):
            total_energy=nlread(filename, object_id = id[1])[0]
            total_energy_list = numpy.append(total_energy_list,
                                             total_energy.evaluate().inUnitsOf(eV))
            #extract the gate voltage from the id of the data
            if id[1][0:3] == 'gID':
                gate_voltage = 0.0
            else:
                gate_voltage = float(id[1].strip(
                             "abcdefghijklmnopqrstuvxyzABCDEFGHIJKLMNOPQRSTUVXYZ"))
            gate_voltage_list = numpy.append(gate_voltage_list,gate_voltage)
    if len(total_energy_list) ==0:
        raise ValueError, "No total energy in NC file"
    #sort the data
    index_list = numpy.argsort(gate_voltage_list)
    return gate_voltage_list[index_list], total_energy_list[index_list]



for the above script
i got no result
it too ended as soon as it began



+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.2.2 [Build 3069]                                        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+




Please do reply

Regards
Researcher

5
General Questions and Answers / Re: Single Electron Transistor
« on: December 28, 2012, 07:54 »

I just changed gID1 to gID002


#filename of the data file
filename = 'benzene_set0.nc'
# read electro-static potential with gate potential 0 Volt
potential0 = nlread(filename, object_id = 'gID002')[0]
#read electro-static potential with gate potential 2 Volt
potential1 = nlread(filename, object_id = 'pot2.0 V')[0]
#calculate the induced potential and save it to a file
induced_potential = potential1-potential0
nlsave('InducedPotential_2V.nc',induced_potential)


though there was no error this time ,however it just finished as soon as it began.

+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.2.2 [Build 3069]                                        |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+

Please do reply.

6
General Questions and Answers / Re: Single Electron Transistor
« on: December 27, 2012, 11:11 »
sir
i got two more errors
+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.2.2 [Build 3069]                                        |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "c:\users\guest\appdata\local\temp\5953000043519188.py", line 6, in <module>
    potential0 = nlread(filename, object_id = 'gID1')[0]
IndexError: list index out of range
NanoLanguageScript execution failure
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+






+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.2.2 [Build 3069]                                        |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "c:\users\guest\appdata\local\temp\4492241747131733.py", line 10, in <module>
    induced_potential = potential1-potential0
  File ".\zipdir\NL\Analysis\GridValues.py", line 162, in __sub__
AttributeError: 'MolecularEnergySpectrum' object has no attribute 'unit'
NanoLanguageScript execution failure
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+


i shall be awaiting your reply

Regards
Researcher

7
General Questions and Answers / Re: Single Electron Transistor
« on: December 26, 2012, 06:42 »
+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.2.2 [Build 3069]                                        |
|                                                                              |
+------------------------------------------------------------------------------+
  File "c:\users\guest\appdata\local\temp\6524251319681072.py", line 11
    print 'Gate Voltage = ', gate_voltage
        ^
IndentationError: expected an indented block
NanoLanguageScript execution failure
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+
this is what i got after i put the following in job manager


#read in the old configuration
filename = 'benzene_set0.nc'
bulk_configuration = nlread(filename,BulkConfiguration)[0]
# Define gate_voltages
gate_voltage_list=[2, 4, 6, 8, -2, -4, -6, -8]*Volt
metallic_regions = bulk_configuration.metallicRegions()
metallic_region0 = metallic_regions[0]
for gate_voltage in gate_voltage_list:
print 'Gate Voltage = ', gate_voltage
bulk_configuration.setMetallicRegions(
[metallic_region0(value = gate_voltage),
metallic_regions[1],
metallic_regions[2] ] )
calculator = bulk_configuration.calculator()
# Set the calculator on the configuration
# and use the old calculation as initial state for the scf loop
bulk_configuration.setCalculator(calculator(),
initial_state=bulk_configuration)
#Analysis
electrostatic_potential = ElectrostaticDifferencePotential(bulk_configuration)
nlsave(filename, electrostatic_potential, object_id='pot'+str(gate_voltage))
molecular_energy_spectrum = MolecularEnergySpectrum(
configuration=bulk_configuration,
energy_zero_parameter=FermiLevel,
projection_list=ProjectionList(All)
)nlsave(filename, molecular_energy_spectrum, object_id='spec'+str(gate_voltage))
nlprint(molecular_energy_spectrum)
total_energy = TotalEnergy(bulk_configuration)
nlprint(total_energy)
nlsave(filename, total_energy, object_id='energy'+str(gate_voltage))


as per written in the manual

8
General Questions and Answers / Single Electron Transistor
« on: December 25, 2012, 07:43 »
Sir
Could you suggest me some quantum dots(islands) which i could use in a single electron transistor,so that i get to practice more on the topic.
Regards
Researcher

9
General Questions and Answers / Single Electron Transistor
« on: December 25, 2012, 07:37 »
Sir
I am currently working on SET using Atomistics ToolKit. I have calculated the charging densities of benzene in gaseous phase as well as in SET environment.
However I am not getting the main plots i.e Total energy Vs Gate voltage and the charge stability diagram
Please do explain as i am totally new to python language.Also whenever I tried to perform the steps according to the ATK manual of Benzene SET its showing error.
I shall be waiting for your reply
Regards
Researcher

Pages: [1]