Option tags

As listed below, InterPhon supports a range of option tags to manage phonon computations and plotting styles. In order to see all of the available options and their default values in command line:

$ interphon --help

Because it is not convenient to enter many options in command line, it is supported to pass a bunch of options through a file Option_file (file name is arbitrary):

$ interphon --option_file Option_file

or:

$ interphon -option Option_file

The general format of Option_file is:

[option tag 1] = [option value 1]
[option tag 2] = [option value 2]
[option tag 3] = [option value 3]
...

and example of Option_file is:

DFT = vasp
DISP = 0.02
ENLARGE = 4 4 1
PBC = 1 1 0

OPTION_DOS = stack  # A plot option of DOS
NDOS = 1000  # The number of DOS points
ELIMIT = -1 8  # Energy (THz) limitation of DOS and Band plot
ATOM_DOS = 6, 5 4  # The Index of atoms to be projected in DOS plot. Among the selected atoms as interface, the atom in 6th, 5th, and 4th lines is located in the topmost layer (1st layer), 2nd layer, and 3rd layer, respectively
COLOR_DOS = black  # The color of total DOS line
LEGEND_DOS = 1st layer, 2nd + 3rd layer  # Legends for the projected atoms in DOS

OPTION_band = projection  # A plot option of band
ATOM_BAND = 6  # The Index of atoms to be projected in band plot
K_LABEL_BAND = G M K G  # The label of high-symmetry k-points
BAR_LABEL_BAND = 1st layer  # The label of colorbar for the projected atoms

Note

Option tags can be either long or short name, irrespective of lowercase and uppercase letters.

Basic option tags

1. ––option_file, –option

help = File of option collections
value type = File path

usage:
$ interphon -option Option_file

2. ––dft_code, –dft

help = DFT code name
value type = str (one of vasp, espresso, aims)
default = vasp

usage:
$ interphon -dft vasp

3. ––displacement, –disp

help = Displacement length (unit: Angst)
value type = float
default = 0.02

usage:
$ interphon -disp 0.02

4. ––enlargement, –enlarge

help = Extension ratio along each a, b, c lattice direction
value type = str
default = '2 2 1'

usage:
$ interphon -enlarge "2 2 1"

5. ––periodicity, –pbc

help = Periodic (True or 1) or not (False or 0) along each a, b, c lattice direction
value type = str
default = '1 1 0'

usage:
$ interphon -pbc "1 1 0"

6. ––unitcell, –c

help = Unit cell file
value type = File path
default = POSCAR

usage:
$ interphon -c POSCAR

7. ––supercell, –sc

help = Supercell file
value type = File path

usage:
$ interphon -sc SUPERCELL

8. –symmetry_off, -sym_off

help = Flag to the usage of symmetry operation
value type = bool
default = True

usage:
$ interphon -sym_off

Density of state (DOS) option tags

1. ––density_of_state, –dos

help = Flag to DOS
value type = bool
default = False (automatically changed to True if the option -kdos is given)

usage:
$ interphon -dos

2. ––kpoint_dos, –kdos

help = K-point file for DOS
value type = File path

usage:
$ interphon -kdos KPOINTS_dos

3. ––sigma, –sig

help = Sigma of gaussian smearing (0.0: tetrahedron method)
value type = float
default = 0.1

usage:
$ interphon -sig 0.1

4. ––number_dos, –ndos

help = The number of DOS points
value type = int
default = 200

usage:
$ interphon -ndos 200

5. ––projection_atom_dos, –atom_dos

help = The Index of atoms to be projected in DOS plot
value type = str

usage:
$ interphon -atom_dos "1 2 3, 4 5 6"

6. ––projection_legend_dos, –legend_dos

help = Legends for the projected DOS lines
value type = str

usage:
$ interphon -legend_dos "1st layer, 2nd layer"

7. ––energy_limit, –elimit

help = Energy (THz) limitation of DOS and Band plot
value type = str

usage:
$ interphon -elimit "-1 8"

8. ––tdos_color_dos, –color_dos

help = The color of total DOS line
value type = str
default = tab:orange (should be supported in matplotlib)

usage:
$ interphon -color_dos tab:orange

9. ––projection_option_dos, –option_dos

help = Option for DOS projection plot
value type = str (one of plain, line, stack)
default = plain

usage:
$ interphon -option_dos plain

10. ––image_orientation_dos, –orientation_dos

help = Orientation of DOS plot
value type = str (one of horizontal, vertical)
default = horizontal

usage:
$ interphon -orientation_dos horizontal

11. ––legend_location_dos, –legend_loc_dos

help = Location of DOS legend
value type = str (one of best, upper right, upper left, lower left, lower right, right, center left, center right, lower center, upper center, center)
default = best

usage:
$ interphon -legend_loc_dos "upper right"

Thermal property option tags

1. ––thermal_property, –thermal

help = Flag to thermal property
value type = bool
default = False

usage:
$ interphon -thermal

2. ––temperature_minimum, –tmin

help = Temperature minimum (unit: K)
value type = int
default = 0

usage:
$ interphon -tmin 0

3. ––temperature_maximum, –tmax

help = Temperature maximum (unit: K)
value type = int
default = 1000

usage:
$ interphon -tmax 1000

4. ––temperature_step, –tstep

help = Temperature step (unit: K)
value type = int
default = 10

usage:
$ interphon -tstep 10

Band structure option tags

1. ––phonon_band, –band

help = Flag to phonon band
value type = bool
default = False (automatically changed to True if the option -kband is given)

usage:
$ interphon -band

2. ––kpoint_band, –kband

help = K-point file for Band
value type = File path

usage:
$ interphon -kband KPOINTS_band

3. ––kpoint_label_band, –k_label_band

help = The label of high-symmetry k-points
value type = str

usage:
$ interphon -k_label_band "G M K G"

4. ––projection_atom_band, –atom_band

help = The Index of atoms to be projected in Band plot
value type = str

usage:
$ interphon -atom_band "1 2 3"

5. ––total_color_band, –color_band

help = The color of Band line
value type = str
default = tab:orange

usage:
$ interphon -color_band tab:orange

6. ––projection_option_band, –option_band

help = Option for Band projection plot
value type = str (one of plain, projection)
default = plain

usage:
$ interphon -option_band plain

7. ––colorbar_label_band, –bar_label_band

help = The label of colorbar for projection plot
value type = str

usage:
$ interphon -bar_label_band "1st layer"

8. ––colorbar_location_band, –bar_loc_band

help = Location of colorbar
value type = str (one of right, bottom)
default = right

usage:
$ interphon -bar_loc_band right

phonon mode option tags

1. ––phonon_mode, –mode

help = Flag to phonon mode
value type = bool
default = False

usage:
$ interphon -mode

2. ––index_mode, –ind_mode

help = The index of phonon mode
value type = int
default = 0 (0: the lowest band line, 1: second lowest band line, etc.)

usage:
$ interphon -ind_mode 0

3. ––k_point_mode, –kpt_mode

help = The K-point of phonon mode
value type = str
default = '0.0 0.0 0.0' (corresponding to Gamma point)

usage:
$ interphon -kpt_mode "0.0 0.0 0.0"

Caution

The k-point given by the option –kpt_mode should be included in k-points of band line path.

4. ––displacement_mode, –disp_mode

help = Flag to whether to write a supercell file with displacement along normal mode
value type = bool
default = False

usage:
$ interphon -disp_mode

5. ––displacement_amplitude_mode, –disp_amp_mode

help = Amplitude of displacement along normal mode (unit: Angst)
value type = float
default = 1.0

usage:
$ interphon -disp_amp_mode 1.0