ph keywords
Phonon calculator
ph.klist
This keyword is obsolete, please refer to ph.qpointSympoints. High-symmetry k-point paths for calculating phonon structures.
type: array
size: [inf,3]
example: ph.klist = [0.0,0.0,0.0;0.0,0.0,0.5;0.0,0.0,0.5;0.0,0.5,0.5]
ph.nk
This keyword is obsolete, please refer to ph.qpointGridn. Number of total data points along high-symmetry k-points.
type: scalar
default: 20
example: ph.nk = 20
ph.qpointGridn
ph.qpointGridn is a scalar determining the total number of points along the q-point line. The q-points are distributed as uniformly as possible.
type: scalar
default: 20
example: ph.qpointGridn = 20
ph.sympoints
This keyword is obsolete, please refer to ph.qpointSympoints. List of points visited during the phonon band structure calculation. The points can be string labels or k-points in direct coordinates. If ph.klist is defined, ph.sympoints are not used. If neither is defined, a line going along the different edges of the irreducible Brillouin zone is generated.
type: cell array
example: ph.sympoints = {'L','G','X','W','K'}
ph.qpointSympoints
List of points visited during the phonon band structure calculation. The points can be string labels or k-points in direct coordinates. If it is not defined, a line going along the different edges of the irreducible Brillouin zone is generated.
type: cell array
example: ph.qpointSympoints = {'L','G','X','W','K'}
ph.labels
Labels for high-symmetry k-points. Used for ploting.
type: cell array, string
default: {'G','X'}
example: ph.labels={'G','M','K','G'}
ph.mass
Mass of atomic species. The zero components of input masses will be replaced by default ones.
type: array
size: [1,inf]
example: ph.mass = [12, 12]
ph.unitcellMass
Mass of atoms in the given unit cell.
type: array
size: [1,inf]
example: ph.unitcellMass = [12, 12]
ph.supercellDimension
Supercell size for calculating phonons.
type: array
size: [1,3]
example: ph.supercellDimension = [2,2,1]
ph.ASR
Use Acoustic Sum Rules correction (1) or not (0).
type: scalar
default: true
allowed: true,false
example: ph.ASR = true
ph.dr
Displacement of atoms for calculating forces of a displaced configuration. In unit of Bohr.
type: scalar
default: 0.2
example: ph.dr = 0.2
ph.plot
Plot phonon band structures or not.
type: scalar
default: true
allowed: true,false
example: ph.plot = true
ph.dispStartNumber
Forces calculation starts from the designated number of displaced configuration.
type: scalar
default: 1
example: ph.dispStartNumber = 1
ph.dispEndNumber
Forces calculation ends at the designated number of displaced configuration.
type: scalar
example: ph.dispEndNumber = 1
ph.mode
Working modes of the phonon code
type: string
default: 'phonon'
allowed: 'bands','displacement','dos','force sets','force
constants’,’gamma’,’phonon’,’post’,’symmetry’
example: ph.mode = 'phonon'
ph.supercellXyzFile
Use an external input for the supercell structure (units must be Angstrom).
type: string
default: []
example: ph.supercellXyzFile = 'SPOSCAR.xyz'
ph.unitCellIndex
Atom index of the unit cell structure embedded in the supercell structure.
type: array
size: [1,inf]
example: ph.unitCellIndex = [1:2]
ph.tol
Tolerance for determining whether two atoms are in the same position or not. It is unitless as the code uses fractional coordinates for symmetry operations.
type: scalar
default: 1e-05
example: ph.tol = 1e-5
ph.usePsi
Determines whether to use provided wave function in info.savepath as the initial subspace or not.
type: scalar
default: false
allowed: true,false
example: ph.usePsi = true
ph.wUnit
Units for output phonon frequencies.
type: string
default: 'THz'
allowed: 'THz','eV','meV','cm','cm-1'
example: ph.wUnit = 'THz'
ph.isMinus
Use positive-minus displaced structures or not.
type: scalar
default: true
allowed: true,false
example: ph.isMinus = true