Parameters for calculating vdwForce
Parameters here are for calculating the van der Waals force.
calculation.vdwForce.method
keyword: calculation.vdwForce.method
possible values: ‘Grimme’
default value: ‘Grimme’
description: The method being used for the calculation.
an example:
calculation.vdwForce.method = 'Grimme'
calculation.vdwForce.Grimme.s6
keyword: calculation.vdwForce.Grimme.s6
possible values: a double number
default value: depends on the the DF used
description: The global scaling factor which depends on the DF used.
an example:
calculation.vdwForce.Grimme.s6 = 0.75
calculation.vdwForce.Grimme.d
keyword: calculation.vdwForce.Grimme.d
possible values: a double number
default value: 20
description: The damping parameter used in the damping function: the larger the d, the sharp the damping function which goes from zero to one with increasing atomic distance.
an example:
calculation.vdwForce.Grimme.d = 25
calculation.vdwForce.Grimme.dcut
keyword: calculation.vdwForce.Grimme.dcut
possible values: a double number with proper length unit such as ‘au’, ‘a.u.’, ‘atomic unit’, ‘Bohr’ ‘an’, ‘ang’, ‘angstrom’, ‘nm’, ‘nanometer’, where ‘au’ ‘a.u.’, and ‘atomic unit’ are for Bohr, ‘an’ and ‘ang’ for angstrom, and ‘nm’ for nanometer.
default value: 30 angstrom
description: The maximun of the interaction distance.
an example:
calculation.vdwForce.Grimme.dcut = 25 angstrom
calculation.vdwForce.Grimme.C6R0
keyword: calculation.vdwForce.Grimme.C6R0
possible values: n*3 double array
default value: []
description: The parameter is used with the Grimme mathod for an user to define or update the C6 and R0 values for some elements being considered, where each row is composed of [Z, C6, R0] and Z is the atomic number of the element, C6 is the atomic vdw energy in unit of J*nm^6/mol, and R0 is the atomic vdw radii in unit of angstrom.
an example:
calculation.vdwForce.Grimme.C6R0 = [86 70.0 2.1]
calculation.hessian.dynamicalMatrix
keyword: calculation.hessian.dynamicalMatrix
possible values: true or false
default value: true
description: If true, the dynamical matrix will be calculated.
an example:
calculation.hessian.dynamicalMatrix = true
calculation.hessian.hamiltonianDerivative
keyword: calculation.hessian.hamiltonianDerivative
possible values: true or false
default value: true
description: If true, the derivative of the hamiltonian matrix will be calculated, which will be used in the calculation of electron-phonon coupling.
an example:
calculation.hessian.hamiltonianDerivative = true