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atdep input variables

This document lists and provides the description of the name (keywords) of the atdep input variables to be used in the input file for the atdep executable.

alloy

Mnemonics: ALLOY treatment
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: 3
Default value: 0
Added in version: 9.5.1

Test list (click to open). Moderately used, [1/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the treatment of the alloy. The first value defines the approximation used (0=nothing and 1=Virtual Crystal Approximation). The second and the third values define the [[typat_unitcell] of the atoms which have to be alloyed.

amu

Mnemonics: Atomic masses in Mass Units
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: (ntypat)
Default value: ntypat0.d0
*Added in version: before_v9

Test list (click to open). Very frequently used, [38/42] in all atdep tests, [5/5] in atdep tutorials

Defines the masses in atomic mass units for each kind of atom. See the ABINIT variable amu for more details. (Only required when the NetCDF file is absent).

angle

Mnemonics: ANGLE alpha
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: scalar
Default value: 90.d0
Added in version: before_v9

Test list (click to open). Moderately used, [4/42] in all atdep tests, [0/5] in atdep tutorials

This angle has to be defined if the bravais lattice is monoclinic. That is to say if brav(1)=2.

born_charge

Mnemonics: BORN effective CHARGE
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: (ntypat)
Default value: ntypat0.d0
*Added in version: before_v9

Test list (click to open). Moderately used, [5/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL : Defines the Born effective charge (for each kind of atom) used to compute the dipole-dipole interaction.

brav

Mnemonics: BRAVais
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: (2)
Default value: 2*0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

These two parameters define the Bravais lattice (as defined in the ABINIT code) and the primitive vectors rprim in the aTDEP code.

  • For bravais(1): The holohedral groups are numbered as follows (see international tables for crystallography (1983), p. 13): iholohedry=1 triclinic 1bar iholohedry=2 monoclinic 2/m iholohedry=3 orthorhombic mmm iholohedry=4 tetragonal 4/mmm iholohedry=5 trigonal 3bar m iholohedry=6 hexagonal 6/mmm iholohedry=7 cubic m3bar m

  • For bravais(2): The centering is defined as follows: center=0 no centering center=-1 body-centered center=-3 face-centered center=1 A-face centered center=2 B-face centered center=3 C-face centered

bzlength

Mnemonics: Brillouin Zone LENGTH
Mentioned in topic(s): topic_aTDEP
Variable type: integer+real
Dimensions: ‘bzlength(1)’+1
Default value: 0
Added in version: before_v9

Test list (click to open). Moderately used, [1/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the length of the Brillouin Zone for the phonon spectrum calculation. The first value defines the number of segments used in the path. The other values define the size of each segment.

bzpath

Mnemonics: Brillouin Zone PATH
Mentioned in topic(s): topic_aTDEP
Variable type: integer+letter
Dimensions: ‘bzpath(1)’+1
Default value: 0
Added in version: before_v9

Test list (click to open). Moderately used, [10/42] in all atdep tests, [⅕] in atdep tutorials

OPTIONAL: Defines the path in the Brillouin Zone for the phonon spectrum calculation. The first value defines the number of special points used in the path. The other values define the special points of the BZ (only the letters fixed by convention for the present lattice are allowed: L, X, M… and G for \(\Gamma\)).

dielec_constant

Mnemonics: DIELECtric CONSTANT
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Moderately used, [5/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the dielectric constant used to compute the dipole-dipole interaction.

dosdeltae

Mnemonics: DOS delta Energy
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0.2 cm\(^{-1}\)
Added in version: before_v9

Test list (click to open). Rarely used, [0/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the smearing used for the phonon Density Of State calculation.

Prior to v9.10, the default was 4.5d-6.

enunit

Mnemonics: ENergy UNIT
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Very frequently used, [36/42] in all atdep tests, [5/5] in atdep tutorials

OPTIONAL: Defines the energy unit used for the phonon spectrum (0 for meV, 1 for cm-1, 2 for Ha and 3 for THz).

multiplicity

Mnemonics: MULTIPLICITY
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: (3,3)
Default value: 9*0.d0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the multiplicity of the SUPERCELL with respect to the primitive UNICELL. See the ABINIT variables %rprimd, acell and rprim for more details. The multiplicity multiplicity and the SUPERCELL lattice parameters rprimd are used to find the UNITCELL lattice parameters acell_unitcell such as:

\[ \text{rprimd}_{i,j}=\sum_{k=1}^3 \text{acell_unitcell}_i * \text{multiplicity}_{i,k}*\text{rprim_tmp}_{k,j} \]

For example:

  • for a fcc lattice: rprim = ( 0 ½ ½ ; ½ 0 ½ ; ½ ½ 0) and acell = (a a a). If the SUPERCELL is rprimd = (3a 0 0 ; 0 3a 0 ; 0 0 3a), the multiplicity = ( -3 3 3 ; 3 -3 3 ; 3 3 -3)
  • for a bcc lattice: rprim = ( -½ ½ ½ ; ½ -½ ½ ; ½ ½ -½) and acell = (a a a). If the SUPERCELL is rprimd = (3a 0 0 ; 0 3a 0 ; 0 0 3a), the multiplicity = ( 0 3 3 ; 3 0 3 ; 3 3 0)

natom

Mnemonics: NATOM
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the number of atoms in the SUPERCELL. See the ABINIT variable natom for more details. (Only required when the NetCDF file is absent).

natom_unitcell

Mnemonics: NATOM in the UNITCELL
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the number of atoms in the UNITCELL.

ngqpt1

Mnemonics: Number of Grid points for Q PoinTs generation (coarse)
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: (3)
Default value: [8, 8, 8]
Added in version: before_v9

Test list (click to open). Moderately used, [11/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the COARSE grid of q-points for the dynamical matrix output (in DDB).

ngqpt2

Mnemonics: Number of Grid points for Q PoinTs generation (fine)
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: (3)
Default value: [32, 32, 32]
Added in version: before_v9

Test list (click to open). Moderately used, [12/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the FINE grid of q-points for the DOS and thermodynamic quantity calculations.

nstep_max

Mnemonics: NSTEP at MAX
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the upper limit in the range of configurations that one wants to use. This number has to be lower than the maximum number of configurations present in the NetCDF or ASCII file.

nstep_min

Mnemonics: NSTEP at MIN
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the lower limit in the range of configurations that one wants to use. This number has to be larger than the minimum number of configurations present in the NetCDF or ASCII file.

ntypat

Mnemonics: NTYPAT
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Very frequently used, [38/42] in all atdep tests, [5/5] in atdep tutorials

Defines the number of atom types. See the ABINIT variable ntypat for more details. (Only required when the NetCDF file is absent).

order

Mnemonics: ORDER for the IFC
Mentioned in topic(s): topic_aTDEP
Variable type: integer+real
Dimensions: 2
Default value: 2
Added in version: before_v9

Test list (click to open). Very frequently used, [36/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines at which order the calculation of the IFCs is performed. If the first value order(1)=3, that turns on a third order calculation and the second value order(2) defines the cutoff radius.

rcut

Mnemonics: Radius CUToff
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: scalar
Default value: 0.d0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the cutoff radius used when the second order IFCs are computed. This ones has to be lower than half the smallest SUPERCELL lattice parameter.

readifc

Mnemonics: READ the Interatomic Force Constants
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Moderately used, [3/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the IO strategy used for the IFC. If :

  • readifc = 1 : Read the IFC coming from an input file.
  • readifc = 2 : Write and read the IFC coming from the calculation (for tests).

rprimd

Mnemonics: RPRIMD
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: (3,3)
Default value: 9*0.d0
Added in version: before_v9

Test list (click to open). Very frequently used, [38/42] in all atdep tests, [5/5] in atdep tutorials

Defines the dimensional real space primitive vectors of the SUPERCELL. See rprimd for more details. (Only required when the NetCDF file is absent).

slice

Mnemonics: SLICE
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: 1
Default value: 1
Added in version: before_v9

Test list (click to open). Moderately used, [2/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines the slice used to include some configurations in the calculations. Only the (nstep_max-nstep_min)/slice configurations will be considered in the calculations of the IFCs.

temperature

Mnemonics: TEMPERATURE
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the temperature of the system.

together

Mnemonics: Are the different orders solved TOGETHER?
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: 9.5.1

Test list (click to open). Moderately used, [1/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines if the different order are solved together or not :

typat

Mnemonics: TYPAT
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: (natom)
Default value: natom0
*Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the type of atoms in the SUPERCELL. See typat for more details. (Only required when the NetCDF file is absent).

typat_unitcell

Mnemonics: TYPAT in the UNITCELL
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: (natom_unitcell)
Default value: natom_unitcell0
*Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the type of atoms in the UNITCELL.

use_ideal_positions

Mnemonics: USE IDEAL POSITIONS
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Very frequently used, [40/42] in all atdep tests, [⅘] in atdep tutorials

OPTIONAL: Defines if the ideal (use_ideal_positions=1) or averaged (use_ideal_positions=0) positions are used during the calculations. It can affect strongly the phonon spectrum (and other quantities) if the system is close to an instability (soft mode,…).

use_weights

Mnemonics: USE the WEIGHTS
Mentioned in topic(s): topic_aTDEP
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: 9.5.1

Test list (click to open). Moderately used, [1/42] in all atdep tests, [0/5] in atdep tutorials

OPTIONAL: Defines if a specific weight has to be used for each configuration (use_weights=1).

xred_unitcell

Mnemonics: XRED in the UNITCELL
Mentioned in topic(s): topic_aTDEP
Variable type: real
Dimensions: (3,natom_unitcell)
Default value: (3*natom_unitcell)0.d0
*Added in version: before_v9

Test list (click to open). Very frequently used, [42/42] in all atdep tests, [5/5] in atdep tutorials

Defines the reduced coordinates of atoms in the UNITCELL.