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Messages - ainunK

Pages: [1] 2
1
Thank you for your reply Sir. I really appreciate it.

Yes i have tried it by swap the coordinate system axes and then click Y <-> Z. It turned out as attached. But Sir, i still dont understand because the direction of x, y, and z-axes that I circle as in the picture attached doesn't change.

Also Sir, can you explain me what does it mean from my questions 1 and 2 above. Do I need to set it in the optimize geometry or it has something to do with Coordinate tools > quick optimizer ? while for vacuum, do i need to set it in lattice parameter ?


2
Sir, sorry to disturb you. Can you please explain me how to introduce and set this :-

1) All the atoms in considered geometries are fully relaxed to change their individual position until the force convergence criteria of 0.05 eV/A is achieved.

2) In order to avoid any Columbic interaction between the periodic images of ribbon in the transverse directions, a large vacuum space of 10A is considered.

3) How to setting the camera and swap axes to get into this example direction (attached). I only managed to get z and y-axis right.

Im currently studying about BNNR. I really appreciate if anyone can tell me this. Thankyou

3
Thankyou Sir   :)

4
Questions and Answers / Z-BNNR Bandstructure
« on: September 7, 2021, 18:33 »
Hi Sir,

Im currently studying Z-BNNR from this paper "Band Gap Engineering by Carbon doping in Boron Nitride Nanoribbons: First Principle study by Satyendra Singh Chauhan, Shobhna Ferwani".

The attachment files below are the results of Z-BNNR pristine that I tried to follow and study like the one in the paper.  I think i have followed the method steps shown in the paper. Sadly, I didnt get the same bandstructure of pristine Z-BNNR as in paper. Am i missing some importance steps ?

Also I have another question, Sir. What are actually the best calculator for BNNR ?

Sir, Im appreciate if you can guide and advise me what should i do next. Thankyou so much :)

5
Questions and Answers / The setting of Interatomic
« on: September 2, 2021, 01:23 »
Hi,

Is there any setting to determine whether the interatomic to form chemical bonding or not ?
Thankyou.

6
Hi,

I have another question about the effective mass.
From the bandstructure above, there is effective mass. I want to calculate the effective mass but i am confused and dont know how should i setting it. If anyone know, can you help me out. Thankyou so much :)

7
Hi everyone,

I have a question about how to get the range of x-axis from the bandstructure ?
Below i have attached the image of bandstructure. Thankyou :)


8
Questions and Answers / Re: CNT Schottky diode
« on: August 15, 2021, 03:44 »
Thankyou Sir for helping me out.  :)

9
Questions and Answers / CNT Schottky diode
« on: August 11, 2021, 21:26 »
Hi Sir,

Im currently studying CNT schottky diode from this paper "A Comprehensive Atomic Study of Carbon Nanotube Schottky Diode Using First Principles Approach Ping Bai,   Kai Tak Lam,   Erping Li ,  Chang, K.K .

I have successfully build the cnt structure and Al atoms separately. Then i created the interface between cnt and Al through interface builder under builders section. However, the structure doesnt look right.  I also tried to merge it  through merge cells under bulk tools section, to see if i can solve. But the structure is still wrong. Therefore, my question is how to get the device of cnt schottky diode like the one in the paper. How can i make it overlap on the left electrode?
I really hope someone can help and advice me what should i do next. Thank you so much.


10
Hi Sir,

Currently, I'm studying graphene (AGNR)  based spin logic gates. Im using this paper as a guide for me, here is the link https://doi.org/10.1063/1.3562320 . I know i want to study AGNR, but since the paper is using ZGNR, i also want to know ZGNR. Thefore, i have a few questions to ask. Please i really need your help and guidance  :(

1. To set the magnetization, i need to set it using Initial state right? I have been followed these two tutorials
https://docs.quantumatk.com/tutorials/fe_mgo_fe/fe_mgo_fe.html  and https://docs.quantumatk.com/tutorials/transmission_atomic_chain/transmission_atomic_chain.html.

Right now, im focusing to get the NOT logic gate first. To get NOT logic gate, i need to set the magnetic configuration to [1,0] where the magnetization of left electrode is set to 1 and right electrode is set to 0 (non-magnetic). Both electrodes contain elements of carbon and hydrogen.I have tried it, but i didnt get the same results like the paper have obtained.

This is some of the scripts i have done;

# -------------------------------------------------------------
# Two-probe Configuration
# -------------------------------------------------------------

# -------------------------------------------------------------
# Left Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 17.1043, 0.0]*Angstrom
vector_c = [0.0, 0.0, 4.92200342]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
left_electrode_elements = [Hydrogen, Carbon, Carbon, Carbon, Carbon, Hydrogen, Carbon, Carbon,
                           Carbon, Carbon, Hydrogen, Carbon, Carbon, Carbon, Carbon, Hydrogen,
                           Carbon, Carbon, Carbon, Carbon]


# -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
initial_spin = InitialSpin(scaled_spins=[1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0])
device_configuration.setCalculator(
    calculator,
    initial_spin=initial_spin,


2. Next, do i need to setup ferromagnetic configuration? Since I'm using fully ZGNR where the elements are only carbon and hydrogen. 
Due to this info https://www.doitpoms.ac.uk/tlplib/ferromagnetic/printall.php, the periodic table shows both carbon and hydrogen are diamagnetic.
 
In this paper https://doi.org/10.1063/1.3562320 , it didn't mention anything about ferromagnetic.


I hope someone can reply this and help me.

11
Questions and Answers / Re: The different
« on: March 1, 2020, 18:03 »
Thank you so much Sir.

12
Questions and Answers / Re: The different
« on: February 26, 2020, 06:35 »
Thank you for the explanation. Could you suggest me or share the link of the textbook that i can refer to.

13
Questions and Answers / The different
« on: February 22, 2020, 10:20 »
Hi Sir,

I am very confused. What is the different or relation between magnetic configurations (like one is magnetized while other is non-magnetic) and conventional parallel/anti-parallel  magnetic configurations of GMR devices ?


14
This one in device configuration.

# -------------------------------------------------------------
# Left Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 6.60121396209, 0.0]*Angstrom
vector_c = [0.0, 0.0, 4.26258]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
left_electrode_elements = [Carbon, Carbon, Hydrogen, Hydrogen, Carbon, Carbon, Carbon, Carbon,
                           Hydrogen, Hydrogen, Carbon, Carbon]

# Define coordinates
left_electrode_coordinates = [[ 5.            ,  2.685356553432,  0.71043       ],
                              [ 5.            ,  5.146358263875,  0.71043       ],
                              [ 5.            ,  0.510888075804,  0.875860039097],
                              [ 5.            ,  6.090325886281,  1.255429960903],
                              [ 5.            ,  1.454855698211,  1.42086       ],
                              [ 5.            ,  3.915857408654,  1.42086       ],
                              [ 5.            ,  1.454855698211,  2.84172       ],
                              [ 5.            ,  3.915857408654,  2.84172       ],
                              [ 5.            ,  6.090325886281,  3.007150039097],
                              [ 5.            ,  0.510888075804,  3.386719960903],
                              [ 5.            ,  2.685356553432,  3.55215       ],
                              [ 5.            ,  5.146358263875,  3.55215       ]]*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 = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 6.60121396209, 0.0]*Angstrom
vector_c = [0.0, 0.0, 4.26258]*Angstrom
right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
right_electrode_elements = [Carbon, Carbon, Hydrogen, Hydrogen, Carbon, Carbon, Carbon, Carbon,
                            Hydrogen, Hydrogen, Carbon, Carbon]

# Define coordinates
right_electrode_coordinates = [[ 5.            ,  2.685356553432,  0.71043       ],
                               [ 5.            ,  5.146358263875,  0.71043       ],
                               [ 5.            ,  0.510888075804,  0.875860039097],
                               [ 5.            ,  6.090325886281,  1.255429960903],
                               [ 5.            ,  1.454855698211,  1.42086       ],
                               [ 5.            ,  3.915857408654,  1.42086       ],
                               [ 5.            ,  1.454855698211,  2.84172       ],
                               [ 5.            ,  3.915857408654,  2.84172       ],
                               [ 5.            ,  6.090325886281,  3.007150039097],
                               [ 5.            ,  0.510888075804,  3.386719960903],
                               [ 5.            ,  2.685356553432,  3.55215       ],
                               [ 5.            ,  5.146358263875,  3.55215       ]]*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 = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 6.60121396209, 0.0]*Angstrom
vector_c = [0.0, 0.0, 21.3129]*Angstrom
central_region_lattice = UnitCell(vector_a, vector_b, vector_c)

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

# Define coordinates
central_region_coordinates = [[  5.            ,   2.685356553432,   0.71043       ],
                              [  5.            ,   5.146358263875,   0.71043       ],
                              [  5.            ,   0.510888075804,   0.875860039097],
                              [  5.            ,   6.090325886281,   1.255429960903],
                              [  5.            ,   1.454855698211,   1.42086       ],
                              [  5.            ,   3.915857408654,   1.42086       ],
                              [  5.            ,   1.454855698211,   2.84172       ],
                              [  5.            ,   3.915857408654,   2.84172       ],
                              [  5.            ,   6.090325886281,   3.007150039097],
                              [  5.            ,   0.510888075804,   3.386719960903],
                              [  5.            ,   2.685356553432,   3.55215       ],
                              [  5.            ,   5.146358263875,   3.55215       ],
                              [  5.            ,   2.685356553432,   4.97301       ],
                              [  5.            ,   5.146358263875,   4.97301       ],
                              [  5.            ,   0.510888075804,   5.138440039097],
                              [  5.            ,   6.090325886281,   5.518009960903],
                              [  5.            ,   1.454855698211,   5.68344       ],
                              [  5.            ,   3.915857408654,   5.68344       ],
                              [  5.            ,   1.454855698211,   7.1043        ],
                              [  5.            ,   3.915857408654,   7.1043        ],
                              [  5.            ,   6.090325886281,   7.269730039097],
                              [  5.            ,   0.510888075804,   7.649299960903],
                              [  5.            ,   2.685356553432,   7.81473       ],
                              [  5.            ,   5.146358263875,   7.81473       ],
                              [  5.            ,   2.685356553432,   9.23559       ],
                              [  5.            ,   5.146358263875,   9.23559       ],
                              [  5.            ,   0.510888075804,   9.401020039097],
                              [  5.            ,   6.090325886281,   9.780589960903],
                              [  5.            ,   1.454855698211,   9.94602       ],
                              [  5.            ,   3.915857408654,   9.94602       ],
                              [  5.            ,   1.454855698211,  11.36688       ],
                              [  5.            ,   3.915857408654,  11.36688       ],
                              [  5.            ,   6.090325886281,  11.532310039097],
                              [  5.            ,   0.510888075804,  11.911879960903],
                              [  5.            ,   2.685356553432,  12.07731       ],
                              [  5.            ,   5.146358263875,  12.07731       ],
                              [  5.            ,   2.685356553432,  13.49817       ],
                              [  5.            ,   5.146358263875,  13.49817       ],
                              [  5.            ,   0.510888075804,  13.663600039097],
                              [  5.            ,   6.090325886281,  14.043169960903],
                              [  5.            ,   1.454855698211,  14.2086        ],
                              [  5.            ,   3.915857408654,  14.2086        ],
                              [  5.            ,   1.454855698211,  15.62946       ],
                              [  5.            ,   3.915857408654,  15.62946       ],
                              [  5.            ,   6.090325886281,  15.794890039097],
                              [  5.            ,   0.510888075804,  16.174459960903],
                              [  5.            ,   2.685356553432,  16.33989       ],
                              [  5.            ,   5.146358263875,  16.33989       ],
                              [  5.            ,   2.685356553432,  17.76075       ],
                              [  5.            ,   5.146358263875,  17.76075       ],
                              [  5.            ,   0.510888075804,  17.926180039097],
                              [  5.            ,   6.090325886281,  18.305749960903],
                              [  5.            ,   1.454855698211,  18.47118       ],
                              [  5.            ,   3.915857408654,  18.47118       ],
                              [  5.            ,   1.454855698211,  19.89204       ],
                              [  5.            ,   3.915857408654,  19.89204       ],
                              [  5.            ,   6.090325886281,  20.057470039097],
                              [  5.            ,   0.510888075804,  20.437039960903],
                              [  5.            ,   2.685356553432,  20.60247       ],
                              [  5.            ,   5.146358263875,  20.60247       ]]*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],
    equivalent_electrode_lengths=[8.52516, 8.52516]*Angstrom,
    )

#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
    LDABasis.Hydrogen_SingleZeta,
    LDABasis.Carbon_SingleZeta,
    ]

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = LSDA.PZ

#----------------------------------------
# Numerical Accuracy Settings
#----------------------------------------
left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
    density_mesh_cutoff=150.0*Rydberg,
    )

right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
    density_mesh_cutoff=150.0*Rydberg,
    )

device_numerical_accuracy_parameters = NumericalAccuracyParameters(
    density_mesh_cutoff=150.0*Rydberg,
    )

#----------------------------------------
# Poisson Solver Settings
#----------------------------------------
left_electrode_poisson_solver = FastFourier2DSolver(
    boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]]
    )

right_electrode_poisson_solver = FastFourier2DSolver(
    boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]]
    )

device_poisson_solver = FastFourier2DSolver(
    boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [DirichletBoundaryCondition(),NeumannBoundaryCondition()]]
    )

#----------------------------------------
# Contour Integral Settings
#----------------------------------------
equilibrium_contour = SemiCircleContour(
    integral_lower_bound=1.87054058324*Hartree,
    circle_eccentricity=0.3,
    logarithmic_bunching=0.3,
    circle_points=30,
    fermi_line_points=10,
    fermi_function_poles=8,
    )
contour_parameters = ContourParameters(
    equilibrium_contour=equilibrium_contour,
    )

#----------------------------------------
# Electrode Calculators
#----------------------------------------
left_electrode_calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters,
    poisson_solver=left_electrode_poisson_solver,
    )

right_electrode_calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters,
    poisson_solver=right_electrode_poisson_solver,
    )

#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=device_numerical_accuracy_parameters,
    poisson_solver=device_poisson_solver,
    contour_parameters=contour_parameters,
    electrode_calculators=
        [left_electrode_calculator, right_electrode_calculator],
    electrode_voltages=( 2.0*Volt, 0.0*Volt),
    )
device_configuration.setCalculator(calculator)

15
Hi,

I still not understand the tutorial. Do I need to set it in bulk configuration ? Can you please check it and tell me where i did my mistakes :( ?


# Set up lattice
vector_a = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 6.60121396209, 0.0]*Angstrom
vector_c = [0.0, 0.0, 20.9820399218]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
            Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
            Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
            Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
            Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
            Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
            Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
            Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
            Hydrogen, Hydrogen]

# Define coordinates
fractional_coordinates = [[ 0.5           ,  0.220392144016,  0.127551466439],
                          [ 0.5           ,  0.220392144016,  0.330705212018],
                          [ 0.5           ,  0.220392144016,  0.533858957596],
                          [ 0.5           ,  0.220392144016,  0.737012703175],
                          [ 0.5           ,  0.220392144016,  0.940166448754],
                          [ 0.5           ,  0.406797381339,  0.161410424035],
                          [ 0.5           ,  0.406797381339,  0.364564169614],
                          [ 0.5           ,  0.406797381339,  0.567717915193],
                          [ 0.5           ,  0.406797381339,  0.770871660772],
                          [ 0.5           ,  0.406797381339,  0.974025406351],
                          [ 0.5           ,  0.220392144016,  0.059833551246],
                          [ 0.5           ,  0.220392144016,  0.262987296825],
                          [ 0.5           ,  0.220392144016,  0.466141042404],
                          [ 0.5           ,  0.220392144016,  0.669294787982],
                          [ 0.5           ,  0.220392144016,  0.872448533561],
                          [ 0.5           ,  0.593202618661,  0.127551466439],
                          [ 0.5           ,  0.593202618661,  0.330705212018],
                          [ 0.5           ,  0.593202618661,  0.533858957596],
                          [ 0.5           ,  0.593202618661,  0.737012703175],
                          [ 0.5           ,  0.593202618661,  0.940166448754],
                          [ 0.5           ,  0.779607855984,  0.161410424035],
                          [ 0.5           ,  0.779607855984,  0.364564169614],
                          [ 0.5           ,  0.779607855984,  0.567717915193],
                          [ 0.5           ,  0.779607855984,  0.770871660772],
                          [ 0.5           ,  0.779607855984,  0.974025406351],
                          [ 0.5           ,  0.406797381339,  0.025974593649],
                          [ 0.5           ,  0.406797381339,  0.229128339228],
                          [ 0.5           ,  0.406797381339,  0.432282084807],
                          [ 0.5           ,  0.406797381339,  0.635435830386],
                          [ 0.5           ,  0.406797381339,  0.838589575965],
                          [ 0.5           ,  0.593202618661,  0.059833551246],
                          [ 0.5           ,  0.593202618661,  0.262987296825],
                          [ 0.5           ,  0.593202618661,  0.466141042404],
                          [ 0.5           ,  0.593202618661,  0.669294787982],
                          [ 0.5           ,  0.593202618661,  0.872448533561],
                          [ 0.5           ,  0.779607855984,  0.025974593649],
                          [ 0.5           ,  0.779607855984,  0.229128339228],
                          [ 0.5           ,  0.779607855984,  0.432282084807],
                          [ 0.5           ,  0.779607855984,  0.635435830386],
                          [ 0.5           ,  0.779607855984,  0.838589575965],
                          [ 0.5           ,  0.077393049027,  0.153526060088],
                          [ 0.5           ,  0.077393049027,  0.356679805667],
                          [ 0.5           ,  0.077393049027,  0.559833551246],
                          [ 0.5           ,  0.077393049027,  0.762987296825],
                          [ 0.5           ,  0.077393049027,  0.966141042404],
                          [ 0.5           ,  0.077393049027,  0.033858957596],
                          [ 0.5           ,  0.077393049027,  0.237012703175],
                          [ 0.5           ,  0.077393049027,  0.440166448754],
                          [ 0.5           ,  0.077393049027,  0.643320194333],
                          [ 0.5           ,  0.077393049027,  0.846473939912],
                          [ 0.5           ,  0.922606950973,  0.135435830386],
                          [ 0.5           ,  0.922606950973,  0.338589575965],
                          [ 0.5           ,  0.922606950973,  0.541743321544],
                          [ 0.5           ,  0.922606950973,  0.744897067122],
                          [ 0.5           ,  0.922606950973,  0.948050812701],
                          [ 0.5           ,  0.922606950973,  0.051949187299],
                          [ 0.5           ,  0.922606950973,  0.255102932878],
                          [ 0.5           ,  0.922606950973,  0.458256678456],
                          [ 0.5           ,  0.922606950973,  0.661410424035],
                          [ 0.5           ,  0.922606950973,  0.864564169614]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
    LDABasis.Hydrogen_SingleZeta,
    LDABasis.Carbon_SingleZeta,
    ]

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = LSDA.PZ

k_point_sampling = MonkhorstPackGrid(
    na=1,
    nb=1,
    nc=100,
    symmetries=[
        ([[ 1., 0., 0.],
          [ 0., 1., 0.],
          [ 0., 0., 1.]], [ 0., 0., 0.]),
        ([[-1., 0., 0.],
          [ 0.,-1., 0.],
          [ 0., 0.,-1.]], [ 0., 0., 0.]),
        ],
    force_timereversal=True,
    shift_to_gamma=[True, True, True],
    )
numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=k_point_sampling,
    density_mesh_cutoff=150.0*Rydberg,
    )

calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    )
bulk_configuration.setCalculator(calculator)




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