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1

General Questions and Answers / Re: Problem in introduce Force convergence, Vacuum and setting camera

« on: September 13, 2021, 20:52 »

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

General Questions and Answers / Problem in introduce Force convergence, Vacuum and setting camera

« on: September 10, 2021, 18:59 »

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

General Questions and Answers / Re: How to get the range of x-axis from the bandstructure ?

« on: September 7, 2021, 18:35 »

Thankyou Sir

4

General 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

General 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

General Questions and Answers / Re: How to get the range of x-axis from the bandstructure ?

« on: September 1, 2021, 09:03 »

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

General Questions and Answers / How to get the range of x-axis from the bandstructure ?

« on: September 1, 2021, 08:44 »

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

General Questions and Answers / Re: CNT Schottky diode

« on: August 15, 2021, 03:44 »

Thankyou Sir for helping me out.

9

General 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

General Questions and Answers / Questions about Initial state and Ferromagnetic

« on: March 8, 2020, 08:53 »

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

General Questions and Answers / Re: The different

« on: March 1, 2020, 18:03 »

Thank you so much Sir.

12

General 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

General 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

General Questions and Answers / Re: How to set the magnetization of the electrodes ?

« on: November 28, 2019, 08:52 »

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

General Questions and Answers / Re: How to set the magnetization of the electrodes ?

« on: November 28, 2019, 08:51 »

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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Messages - ainunK

General Questions and Answers / Re: Problem in introduce Force convergence, Vacuum and setting camera

General Questions and Answers / Problem in introduce Force convergence, Vacuum and setting camera

General Questions and Answers / Re: How to get the range of x-axis from the bandstructure ?

General Questions and Answers / Z-BNNR Bandstructure

General Questions and Answers / The setting of Interatomic

General Questions and Answers / Re: How to get the range of x-axis from the bandstructure ?

General Questions and Answers / How to get the range of x-axis from the bandstructure ?

General Questions and Answers / Re: CNT Schottky diode

General Questions and Answers / CNT Schottky diode

General Questions and Answers / Questions about Initial state and Ferromagnetic

General Questions and Answers / Re: The different

General Questions and Answers / Re: The different

General Questions and Answers / The different

General Questions and Answers / Re: How to set the magnetization of the electrodes ?

General Questions and Answers / Re: How to set the magnetization of the electrodes ?