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Messages - Maneesh

Pages: 1 [2]
16
General Questions and Answers / Is it possible to build mos2 fullerene(c60) like structure
« on: October 6, 2013, 12:58 »
Dear sir

How to  build mos2 fullerene (c60) like structure by atk vnl  software.
please help me.


thanks

                               maneesh

17
General Questions and Answers / How to armchair cnt connect to zigzag cnt
« on: September 18, 2013, 07:50 »
Dear sir,

Is it possible to connect to armchair cnt (5,5) to zigzag cnt (9,0).
how is possible .please to help me

thanks


                     maneesh


18
General Questions and Answers / Re: z-shape cnt junction
« on: September 16, 2013, 11:25 »
Dear sir

I have constructed z-shape carbon nano tubes using other software which I have converted in to xyz format and then use atkvnl  droped the file in builder and I have obtained the z-cnt .But when I tried to make a device and tried to connect it to the electrodes it does not work and the z-cnt didn't get connected to the electrodes.
for your kind reference I am enclosing the structure.
it would we mice if you make a device of it. i attach the image file

thanks


                              maneesh



19
General Questions and Answers / z-shape cnt junction
« on: September 15, 2013, 13:16 »
Dear sir,

Is it possible to build up z-shape cnt junction devices as given in the graphene junction devices tutorials .
if buildup z shape cnt junction another softwere the z-shape cnt twist when in bulk mode convert. how to remove
this problem . please suggest to me


thanks


                                        maneesh

20
General Questions and Answers / Re: how to build Script for setting up Z-shaped mos2 junctions
« on: September 6, 2013, 07:08 »
Dear sir

 Dft study is possible of   mos2 junction devices is possible as given in the tutorial of graphene junction devices.
  what are parameter such as for k point sampling and transmission spectra find .
   
 please to help me 

thanks


                                      maneesh 
 

21
General Questions and Answers / Re: how to build Script for setting up Z-shaped mos2 junctions
« on: August 29, 2013, 07:58 »
Dear sir,

Can I use extended Huckel method for  mos2  junction devices  calculation of transmission spectra, and other properties of as given in graphene devices tutorials.  what are the k point sampling and other variables must required  please suggest to me .


thanks       
                             maneesh

22
General Questions and Answers / Re: molecular device configration
« on: August 25, 2013, 07:28 »
Dear sir,

thanks for your mail

as suggested by you that the memory my p.c is 4 GB which is on the higher side required for running the script .
 could you please suggest some more parameter e.g k sampling, basis set etc which may serve the purpose.

thanks


                                   maneesh



23
General Questions and Answers / Re: molecular device configration
« on: August 24, 2013, 09:48 »
Respected sir,

For DTB device as I have mentioned my previous mail when I try to run the following script (script attached)
and shows the status failed  and produce the no output. i.e I-V characteristics . I am struggling with this problem
from last many days. I have seen the form where some other users encounied exactly the same problem and they filed to produce the result .
kindly sort out the problem and help me in reproducing the result .

thank you

                                   maneesh

# -------------------------------------------------------------
# TwoProbe configuration
# -------------------------------------------------------------

# -------------------------------------------------------------
# Left electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [8.65127469112, -6.75261456523e-33, 0.0]*Angstrom
vector_b = [-4.32563734556, 7.49222365763, 4.09015759516e-16]*Angstrom
vector_c = [0.0, 0.0, 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, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold, Gold, Gold, Gold, Gold, Gold, Gold]

# Define coordinates
left_electrode_coordinates = [[ 0.72107876,  1.24846289,  1.17728937],
                              [ 3.60483699,  1.24846289,  1.17728937],
                              [ 6.48859522,  1.24846289,  1.17728937],
                              [-0.72080035,  3.74587078,  1.17728937],
                              [ 5.04671611,  3.74587078,  1.17728937],
                              [ 2.16295788,  3.74587078,  1.17728937],
                              [ 3.60483699,  6.24327867,  1.17728937],
                              [-2.16267947,  6.24327867,  1.17728937],
                              [ 0.72107876,  6.24327867,  1.17728937],
                              [ 2.16295788,  2.08093219,  3.5318681 ],
                              [-0.72080035,  2.08093219,  3.5318681 ],
                              [ 5.04671611,  2.08093219,  3.5318681 ],
                              [-3.60455858,  7.07574796,  3.5318681 ],
                              [-2.16267947,  4.57834008,  3.5318681 ],
                              [ 2.16295788,  7.07574796,  3.5318681 ],
                              [ 3.60483699,  4.57834008,  3.5318681 ],
                              [ 0.72107876,  4.57834008,  3.5318681 ],
                              [-0.72080035,  7.07574796,  3.5318681 ],
                              [ 7.93047434,  0.4159936 ,  5.88644684],
                              [ 0.72107876,  2.91340148,  5.88644684],
                              [ 2.16295788,  5.41080937,  5.88644684],
                              [-0.72080035,  5.41080937,  5.88644684],
                              [ 5.04671611,  5.41080937,  5.88644684],
                              [ 2.16295788,  0.4159936 ,  5.88644684],
                              [ 3.60483699,  2.91340148,  5.88644684],
                              [ 5.04671611,  0.4159936 ,  5.88644684],
                              [ 6.48859522,  2.91340148,  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 = [8.65127469112, -6.75261456523e-33, 0.0]*Angstrom
vector_b = [-4.32563734556, 7.49222365763, 4.09015759516e-16]*Angstrom
vector_c = [0.0, 0.0, 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, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                            Gold, Gold, Gold, Gold, Gold, Gold, Gold]

# Define coordinates
right_electrode_coordinates = [[ 0.72080035,  4.57882217,  1.17728937],
                               [-0.72107876,  7.07623006,  1.17728937],
                               [ 2.16267947,  7.07623006,  1.17728937],
                               [-2.16295788,  4.57882217,  1.17728937],
                               [-0.72107876,  2.08141429,  1.17728937],
                               [ 3.60455858,  4.57882217,  1.17728937],
                               [-3.60483699,  7.07623006,  1.17728937],
                               [ 5.0464377 ,  2.08141429,  1.17728937],
                               [ 2.16267947,  2.08141429,  1.17728937],
                               [ 7.93019593,  0.4164757 ,  3.5318681 ],
                               [ 3.60455858,  2.91388358,  3.5318681 ],
                               [ 6.48831681,  2.91388358,  3.5318681 ],
                               [ 2.16267947,  5.41129147,  3.5318681 ],
                               [ 5.0464377 ,  0.4164757 ,  3.5318681 ],
                               [ 5.0464377 ,  5.41129147,  3.5318681 ],
                               [-0.72107876,  5.41129147,  3.5318681 ],
                               [ 0.72080035,  2.91388358,  3.5318681 ],
                               [ 2.16267947,  0.4164757 ,  3.5318681 ],
                               [ 2.16267947,  3.74635288,  5.88644684],
                               [-2.16295788,  6.24376076,  5.88644684],
                               [ 0.72080035,  6.24376076,  5.88644684],
                               [-0.72107876,  3.74635288,  5.88644684],
                               [ 6.48831681,  1.24894499,  5.88644684],
                               [ 0.72080035,  1.24894499,  5.88644684],
                               [ 5.0464377 ,  3.74635288,  5.88644684],
                               [ 3.60455858,  1.24894499,  5.88644684],
                               [ 3.60455858,  6.24376076,  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 = [8.65127469112, -6.75261456523e-33, 0.0]*Angstrom
vector_b = [-4.32563734556, 7.49222365763, 4.09015759516e-16]*Angstrom
vector_c = [0.0, 0.0, 21.4923367139]*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, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold, Gold, Gold, Gold, Gold, Gold, Gold, Sulfur, Carbon,
                           Hydrogen, Hydrogen, Carbon, Carbon, Carbon, Carbon, Hydrogen,
                           Hydrogen, Carbon, Sulfur, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold,
                           Gold]

# Define coordinates
central_region_coordinates = [[  0.72107876,   1.24846289,   1.17728937],
                              [  3.60483699,   1.24846289,   1.17728937],
                              [  6.48859522,   1.24846289,   1.17728937],
                              [ -0.72080035,   3.74587078,   1.17728937],
                              [  5.04671611,   3.74587078,   1.17728937],
                              [  2.16295788,   3.74587078,   1.17728937],
                              [  3.60483699,   6.24327867,   1.17728937],
                              [ -2.16267947,   6.24327867,   1.17728937],
                              [  0.72107876,   6.24327867,   1.17728937],
                              [  2.16295788,   2.08093219,   3.5318681 ],
                              [ -0.72080035,   2.08093219,   3.5318681 ],
                              [  5.04671611,   2.08093219,   3.5318681 ],
                              [ -3.60455858,   7.07574796,   3.5318681 ],
                              [ -2.16267947,   4.57834008,   3.5318681 ],
                              [  2.16295788,   7.07574796,   3.5318681 ],
                              [  3.60483699,   4.57834008,   3.5318681 ],
                              [  0.72107876,   4.57834008,   3.5318681 ],
                              [ -0.72080035,   7.07574796,   3.5318681 ],
                              [  7.93047434,   0.4159936 ,   5.88644684],
                              [  0.72107876,   2.91340148,   5.88644684],
                              [  2.16295788,   5.41080937,   5.88644684],
                              [ -0.72080035,   5.41080937,   5.88644684],
                              [  5.04671611,   5.41080937,   5.88644684],
                              [  2.16295788,   0.4159936 ,   5.88644684],
                              [  3.60483699,   2.91340148,   5.88644684],
                              [  5.04671611,   0.4159936 ,   5.88644684],
                              [  6.48859522,   2.91340148,   5.88644684],
                              [  2.16295788,   3.74587078,   7.59644684],
                              [  2.16295788,   3.74587078,   9.34644649],
                              [  1.07984884,   5.62136998,   9.49557904],
                              [  3.24594854,   1.87057656,   9.49607409],
                              [  1.55660877,   4.79581794,  10.04613074],
                              [  2.76904869,   2.69637089,  10.04634658],
                              [  1.55658866,   4.79585277,  11.44599014],
                              [  2.76902857,   2.69640571,  11.44620598],
                              [  1.0796888 ,   5.6216471 ,  11.99626262],
                              [  3.24578851,   1.87085367,  11.99675768],
                              [  2.16267947,   3.74635288,  12.14589023],
                              [  2.16267947,   3.74635288,  13.89588988],
                              [  0.72080035,   4.57882217,  15.60588988],
                              [ -0.72107876,   7.07623006,  15.60588988],
                              [  2.16267947,   7.07623006,  15.60588988],
                              [ -2.16295788,   4.57882217,  15.60588988],
                              [ -0.72107876,   2.08141429,  15.60588988],
                              [  3.60455858,   4.57882217,  15.60588988],
                              [ -3.60483699,   7.07623006,  15.60588988],
                              [  5.0464377 ,   2.08141429,  15.60588988],
                              [  2.16267947,   2.08141429,  15.60588988],
                              [  7.93019593,   0.4164757 ,  17.96046861],
                              [  3.60455858,   2.91388358,  17.96046861],
                              [  6.48831681,   2.91388358,  17.96046861],
                              [  2.16267947,   5.41129147,  17.96046861],
                              [  5.0464377 ,   0.4164757 ,  17.96046861],
                              [  5.0464377 ,   5.41129147,  17.96046861],
                              [ -0.72107876,   5.41129147,  17.96046861],
                              [  0.72080035,   2.91388358,  17.96046861],
                              [  2.16267947,   0.4164757 ,  17.96046861],
                              [  2.16267947,   3.74635288,  20.31504735],
                              [ -2.16295788,   6.24376076,  20.31504735],
                              [  0.72080035,   6.24376076,  20.31504735],
                              [ -0.72107876,   3.74635288,  20.31504735],
                              [  6.48831681,   1.24894499,  20.31504735],
                              [  0.72080035,   1.24894499,  20.31504735],
                              [  5.0464377 ,   3.74635288,  20.31504735],
                              [  3.60455858,   1.24894499,  20.31504735],
                              [  3.60455858,   6.24376076,  20.31504735]]*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]
    )

device_configuration = nlread('C:/Users/Md Mudassir/au_dtb_au.nc', object_id='gID000')[0]
calculator = device_configuration.calculator()
# Define bias voltages
voltage_list= 0.1 *numpy.arange(1,15)*Volt
#make loop
for voltage in voltage_list:
  # Set new calculator with modified electrode voltages on the configuration
  # use the self consistent state of the old calculation as starting input.
  device_configuration.setCalculator(
     calculator(electrode_voltages=(-0.5*voltage, 0.5*voltage)),
     initial_state=device_configuration)

  # Calculate the transmission spectrum
  transmission_spectrum = TransmissionSpectrum(
     configuration=device_configuration,
     energies=numpy.linspace(-5,5,301)*eV,
     kpoints=MonkhorstPackGrid(3,3),
     )

  #save the results
  nlsave('au_dtb_au.nc', device_configuration)
  nlsave('au_dtb_au.nc', transmission_spectrum)


but job manager script run after that script is finished

+------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 12.2.2 [Build 144eba5]                                     |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Device DFT Calculation  [Started Sat Aug 24 11:03:45 2013]                   |
|                                                                              |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Device DFT Calculation   [Started Sat Aug 24 11:04:01 2013]                  |
|                                                                              |
+------------------------------------------------------------------------------+
| Checkpoint Handler                                                           |
| Filename : c:\users\mdmuda~1\appdata\local\temp\checkpoint37514305.nc        |
| Interval : 0.5 h                                                             |
+------------------------------------------------------------------------------+
| Left electrode chemical potential  =   -1.615082 eV                          |
| Right electrode chemical potential =   -1.715082 eV                          |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+



and give status result failed why

24
General Questions and Answers / molecular device configration
« on: August 20, 2013, 11:20 »
Dear sir,
 
good noon

 when I tried to reproduce the result in the tutorial given on net for the DTB device
 I have reproduce the result up to transmission spectrum and densisty of states ,PDDOS,MPSH

  but  the problem arises when I try to calculate the I-V curve of the device by using the script given in the tutorials
   the calculation failed and I am unable to get the I-V curve , I have tried many times.

please guide

thanks

maneesh

 

25
General Questions and Answers / how to build Script for setting up Z-shaped mos2 junctions
« on: August 14, 2013, 13:46 »
Dear sir
   

 please how to build up the z-shaped mos2 junction as given in graphene junction devices

 give in detail. and how to script generate  of z shaped mos2 junction devices.

so i am very thanks your  quantumwise team

26
General Questions and Answers / Re: Beta for SET
« on: August 14, 2013, 09:59 »
Please refer to equation 14 of your article
E= Alpha(qVg)+BETA(eVg)2 eq 14

j. physical chemistry 62010 114 ,20461-20465

 the value of alpha=0.62 is given for benzene


 and beta = 0:003 eV-1 for benzene
, and for C60 for
alpha = 0:38 eV-1, and beta = 0:025 eV-1

how you have calculate of beta please explain

27
General Questions and Answers / Beta for SET
« on: August 4, 2013, 10:53 »

 Dear Sir

 1) In benzene SET the gate coupling alpha can be obtained from the  output file ( alpha=0.62 for benzene )
       kindly explain me how to get Beta from the output file

2)   please explain the charge stability diagram, the meaning of number of charge state  available

3)  is it possible to obtain charge stability diagram for +3 &-3 charge state in case of benzene

Thank you


Sincerely
Maneesh

28
General Questions and Answers / single atom transistor
« on: July 11, 2013, 09:52 »
Dear,

      sir
     
         I am very thanks for tutorials guidelines but i want to know is it possible to replace benzene molecule by atom and
         build single atom  transistor as given in tutorials .  some research paper on theoretically study on single atom
         transistor  provided to me.


        so i am very thanks your atk expert team

                                                               


     

29
General Questions and Answers / how to build single atom transistor in atk vnl
« on: July 11, 2013, 07:12 »
Dear,
        sir

        how to build single atom transistor in atkvnl software.

30
General Questions and Answers / passivation
« on: June 21, 2013, 13:00 »
Dear Sir,

How to passivate the free ends of carbon nanotube with hydrogen atom. If i passivate it by the icon given  it attach two hydrogen atoms instead of one to the carbon atom.
regards

maneesh

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