Structure check parameters
Parameters for checking the system structure.
calculation.structure.plot
keyword: calculation.structure.plot
possible values: true or false
default value: true
description: If is true, structure will be ploted.
calculation.structure.file
keyword: calculation.structure.file
possible values: true or false
default value: true
description: If is true, structure files will be saved.
calculation.conductance.temperature
keyword: calculation.conductance.temperature
possible values: a double value
default value: the value used in the calculation of the self-consistent Hamiltonian, or 0 if an user provided Hamiltonian is used.
description: temperature used in the Fermi function when calculating the conductance, in unit of Kelvin. Note: the Boltzmann constant k = 8.617342e-05(eV/K) = 3.1668151e-06 (Hartree/K).
an example:
calculation.conductance.temperature = 100
calculation.conductance.kSpacePoints
keyword: calculation.conductance.kSpacePoints
possible values: 3\(\times\)n double array
default value: defined in the k-point file if the file is given by the parameter conductance.kPointFile, or produced by the parameters conductance.kSpaceGridNumber and conductance.kSpaceGridShift.
description: the fractional coordinates of n transverse wave vectors which are used in the k-space integration.
an example:
calculation.conductance.kSpacePoints = [0 0 0]
calculation.conductance.kPointWeights
keyword: calculation.conductance.kPointWeights
possible values: 1\(\times\)n double array
default value: defined in the k-point file if the corresponding parameter conductance.kSpacePoints is using the k-values in the same file. Otherwise, equally weighted.
description: the weights of the k-space points in the k-space integration.
an example:
calculation.conductance.kPointWeights = [1/2 1/3 1/6]
calculation.conductance.energyPoints
keyword: calculation.conductance.energyPoints
possible values: double array
default value: determined by nanodcal according to the applied voltages, temperature, etc.
description: the energy points which are used in the energy space integration. Note that the energy values are measured from chemical potential of a lead having zero applied voltage.
an example:
calculation.conductance.energyPoints = 0:0.03:3
calculation.conductance.energyPointWeights
keyword: calculation.conductance.energyPointWeights
possible values: double array with the same length of energyPoints.
default value: no default value if the parameter energyPoints is given explicitly. Otherwise, determined by nanodcal according to the applied voltages, temperature, etc.
description: the weights used in the energy space integration. The parameter is only used when energyPoints is given explicitly.
an example:
calculation.conductance.energyPoints = ones(1,101)/3
calculation.conductance.etaSigma
keyword: calculation.conductance.etaSigma
possible values: a small double number
default value: 1e-6 Hartree
description: the small eta used in the calculation of self-energy when the GreenFunction method is chosen.
an example:
calculation.conductance.etaSigma = 1e-4
calculation.conductance.etaGF
keyword: calculation.conductance.etaGF
possible values: a small double number
default value: 0
description: the small eta used in the calculation of Greens function when the GreenFunction method is chosen.
an example:
calculation.conductance.etaGF = 1e-4
calculation.xcFunctional.calculator
keyword: calculation.xcFunctional.calculator
possible values: a structure with two fields of class and parameter
default value: determined by nanodcal
description: This input parameter defines a plug-in calculator, where the field class clarifies the name of the calculator, and the field parameter gives its construction parameter. The constructor of the plug-in calculator will be called in the following manner: calculator = constructor([cp]) where [cp] = calculation.xcFunctional.calculator.parameter
For information about how to replace this plug-in calculator, type nanodcal -help plug-in and nanodcal -api.
an example:
calculation.xcFunctional.calculator.class = XC_cell
calculation.xcFunctional.calculator.parameter.Type ...
= LDA_VWN80
calculation.xcFunctional.Lagrange
keyword: calculation.xcFunctional.Lagrange
possible values: an integer
default value: 3
description: Lagrange parameter is for 2N+1 Point Lagrange polynomial interpolation to calculate charge density gradient.
If calculation.xcFunctional.calculator is given, this parameter will not be used.
an example:
calculation.xcFunctional.Lagrange = 3