triFS_input_parameters Module

This module contains the definitions of input parameters for triFS utility.

Details

Input parameters

&tri_FS
    n1           = integer
    n2           = integer
    n3           = integer
    volume_nodes = T or F (Default: T)
    volnodfac    = real (Default: 1.0)
    hr_file      = 'file'
    ef           = real (Default: 0.0 eV)
    verbose      = T or F (Default: F)
    plot_BZ      = T or F (Default: T)
    dos          = T or F (Default: T)
    eps_dupv     = real (Default: 1.0E-06)
/
&FS_opt
    collapse          = T or F (Default: T)
    collapse_criteria = real (Default: 0.2)
    relax             = T or F (Default: T)
    relax_iter        = integer (Default: 1000)
    newton_raphson    = 0: not applied, 1: only in the end, 2: beginning and end (Default: 2)
    newton_iter       = integer (Default: 10)
    relax_vinface     = T or F (Default: F)
    eps_vinface       = real (Default: 1.0E-5)
/

Variables without default values must be explicitly set in the input file; otherwise, an error will be raised.


Uses


Variables

Type Visibility Attributes Name Initial
integer, public :: n1 = -1

BZ sampling for creating tetrahedra
integer, public :: n2 = -1

BZ sampling for creating tetrahedra
integer, public :: n3 = -1

BZ sampling for creating tetrahedra
logical, public :: volume_nodes = .true.

.true. if nodes are to be added inside the IBZ volume as Steiner points
real(kind=dp), public :: volnodfac = 1.0_dp

Factor with which multiply n1, n2, n3 to add points within IBZ volume
character(len=256), public :: hr_file = 'unassigned'

Wannier90 $seedname.hr file
real(kind=dp), public :: ef = 0.0_dp

Fermi level (Units: eV)
logical, public :: verbose = .false.

Verbose output
logical, public :: plot_BZ = .true.

Plot BZ edges
logical, public :: dos = .true.

Compute Fermi level DOS
real(kind=dp), public :: eps_dupv = 1.0E-06_dp

Threshold parameter to detect duplicated vertices
logical, public :: collapse = .true.

Collapse edges of triangulated mesh
real(kind=dp), public :: collapse_criteria = 0.2_dp

Shortest edge to longest edge ratio to proceed with collapse
logical, public :: relax = .true.

Tangentially relax edges of triangulated mesh
integer, public :: relax_iter = 1000

Number of tangential relax iterations
integer, public :: newton_raphson = 2

Newthon-Raphson relax edges of triangulated mesh:

  • 0: not applied
  • 1: applied only at the end
  • 2: applied at beginning and end
integer, public :: newton_iter = 10

Number of Newthon-Raphson relax iterations
logical, public :: relax_vinface = .false.

Relax vertices on faces. May give erros in some examples.
real(kind=dp), public :: eps_vinface = 1.0E-5_dp

Threshold to detect vertices on BZ faces