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VASP File

POSCAR

MatterEnv.load_poscar — Function
load_poscar(filename::String="POSCAR") -> Cell

Load cell structure from POSCAR file.

Arguments

  • filename::String="POSCAR": name of input file

Returns

  • Cell: structure of cell
source
MatterEnv.save_poscar — Function
save_poscar(cell::Cell, filename::String="POSCAR", direct::Bool=true)

Save cell structure into POSCAR file.

Arguments

  • cell::Cell: structure of cell
  • filename::String="POSCAR": name of output file
  • direct::Bool=true: output direct coordinate or Certesian coordinate
source

PROCAR

MatterEnv.load_procar — Function
load_procar(filename::String="PROCAR"; spin::Bool=false, noncollinear::Bool=false) -> Projection, KPoints, Bands

Load projection of wave function ⟨Yₗₘ|ϕₙₖ⟩ from PROCAR file.

Arguments

  • filename::String="PROCAR": name of input file
  • spin::Bool=false: ISPIN = 0(false) or 1(true)
  • noncollinear::Bool=false: LNONCOLINEAR = 0(false) or 1(true). For noncolinear=1, value of spin is neglected.

Returns for collinear

  • Projection: Projection of wave function ⟨Yₗₘ|ϕₙₖ⟩
  • Array{KPoint, 1}: metadata of k-points
  • Bands: metadata of all bands

Returns for noncollinear

  • Projection: Total projection of wave function ⟨Yₗₘ|ϕₙₖ⟩
  • Projection: Projection of spin along x-axis
  • Projection: Projection of spin along y-axis
  • Projection: Projection of spin along z-axis
  • Array{KPoint, 1}: metadata of k-points
  • Bands: metadata of all bands
source
MatterEnv.save_procar — Function
save_procar(projection::Projection,
    kpoints::Array{KPoint, 1},
    bands::AbstractBands,
    filename::String="PROCAR";
    squared_only::Bool=true)

Save projection of wave function ⟨Yₗₘ|ϕₙₖ⟩ into PROCAR file.

Arguments

  • projection::AbstractProjection: projection of wave function
  • kpoints::Array{KPoint, 1}: metadata of k-points
  • bands::AbstractBands: metadata of bands
  • filename::String="PROCAR": name of output file
  • squared_only::Bool=true: only output squared projection |⟨Yₗₘ|ϕₙₖ⟩|² or not
source

EIVENVAL

MatterEnv.load_eigenval — Function
load_eigenval(filename::String="EIGENVAL", spin::Bool=false) -> Bands, Kpoints

Load band structure from EIVENVAL file.

Arguments

  • filename::String="EIGENVAL": name of input file
  • spin::Bool=false: distingush spin up and spin down or not

Returns

  • Bands: Eigen-values of energy in each k-points
  • Array{KPoint, 1}: K-points and weight
source

PROOUT

MatterEnv.load_proout — Function
load_proout(filename::String="PROOUT") -> Projection

Load projection of wave function ⟨Yₗₘ|ϕₙₖ⟩ from PROOUT file.

Arguments

  • filename::String="PROOUT": name of input file

Returns

  • Projection: Projection of wave function ⟨Yₗₘ|ϕₙₖ⟩
source