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ffield input variables

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

atvshift

Mnemonics: ATomic potential (V) energy SHIFTs
Characteristics: DEVELOP
Mentioned in topic(s): topic_DFT+U
Variable type: real
Dimensions: (natvshift,nsppol,natom)
Default value: 0.0
*Only relevant if:
usepawu /= 0 and natvshift in [5,7]
Added in version: before_v9

Test list (click to open). Rarely used, [2/1087] in all abinit tests, [0/148] in abinit tutorials

Defines for each atom and each spin channel (at present, can only be used with nsppol = 1 or 2, like the +U scheme), a possible potential shift, for the d (with lpawu = 2, natvshift = 5), or f states (with lpawu = 3, natvshift = 7). In the case of d states, and 2 spin channels, a set of 10 numbers for each atom must be defined. The first set of 5 numbers corresponds to real spherical harmonics m=-2 to m=+2 for the spin-up channel, the second set of 5 numbers corresponds to real spherical harmonics m=-2 to m=+2 for the spin-down channel. In the case of f states, the same ordering applies, for sets of 7 numbers, corresponding to m=-3 to m=+3.

Important

usepawu should be non-zero, lpawu should be 2 or 3.

bdberry

Mnemonics: BanD limits for BERRY phase
Mentioned in topic(s): topic_Berry
Variable type: integer
Dimensions: (4)
Default value: 4 * 0
Only relevant if: berryopt in [1, 2, 3] and nberry > 0
Added in version: before_v9

Test list (click to open). Rarely used, [7/1087] in all abinit tests, [1/148] in abinit tutorials

Give the lower band and the upper band of the set of bands for which the Berry phase must be computed. Irrelevant if nberry is not positive. When nsppol is 1 (no spin-polarisation), only the two first numbers, giving the lower and highest bands, are significant. Their occupation number is assumed to be 2. When nsppol is 2 (spin-polarized calculation), the two first numbers give the lowest and highest bands for spin up, and the third and fourth numbers give the lowest and highest bands for spin down. Their occupation number is assumed to be 1.

Important

Presently, bdberry MUST be initialized by the user in case of a Berry phase calculation with berryopt = 1, 2, or 3: the above-mentioned default will cause an early exit.

berryopt

Mnemonics: BERRY phase OPTions
Mentioned in topic(s): topic_Berry
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Moderately used, [40/1087] in all abinit tests, [7/148] in abinit tutorials

Specifies the use of Berry phase for the computation of either the polarization, the derivatives with respect to the wavevector, or finite electric field calculations.

  • 0 → no computation of expressions relying on a Berry phase (default)
  • 1 → the computation of Berry phases is activated (berryphase routine)
  • 2 → the computation of derivatives with respect to the wavevector, thanks to the Berry phase finite-difference formula, is activated (uderiv routine)
  • 3 → same as option 1 and 2 together

Note

Note that options 1 to 3 require the use of a serial build of Abinit.**

  • -1 → alternative computation of Berry phases (berryphase_new routine)
  • -2 → alternative computation of derivatives with respect to the wavevector, thanks to the Berry phase finite-difference formula (berryphase_new routine)
  • -3 → same as option -1 and -2 together

Note

Options -1 to -3 permit use of a parallel build and will be preferred by most users.

  • 4 → finite electric field calculation (unreduced E-field)
  • 6 → finite electric displacement field calculation (unreduced D-field)
  • 14 → finite reduced electric field calculation
  • 16 → finite electric displacement field calculation
  • 17 → mixed electric boundary condition: finite reduced electric field in some directions, finite reduced electric displacement field along other directions. See variable jfielddir for more details.

Other related input variables are:

  • in case of berryopt = 1,2, or 3: bdberry and kberry; also, nberry must be larger than 0;
  • in case of berryopt = -1,-2, or -3: the variable rfdir must be used to specify the primitive vector along which the projection of the polarization or the ddk will be computed. For example if berryopt = -1 and rfdir = 1 0 0, the projection of the polarization along the reciprocal lattice vector G_1 is computed. In case rfdir = 1 1 1, ABINIT computes the projection of P along G_1, G_2 and G_3 and transforms the results to cartesian coordinates;
  • in cases where berryopt is negative, berrystep allow a computation of multiple-step Berry phase in order to accelerate the convergence.
  • efield and rfdir in case of berryopt = 4;

The cases berryopt = -1,-2,-3, 4, 6, 7, 14, 16, and 17 have to be used with occopt = 1.

The cases berryopt = -1 and 4, 6, 7, 14, 16, 17 are compatible with PAW, howevever, if in these cases one uses kptopt /= 3, one must also use only symmorphic symmetries (either because the space group is symmorphic or the variable symmorphi is set to zero).

For a phonon calculation under a finite electric field, respect the following procedure.

  • a) Run a scf ground-state calculation at zero electric field to get wavefunctions to initialize the ground-state calculation in finite electric fields.
  • b) Run a scf ground-state calculation in finite electric field. The electric field is controlled by the input variable efield. berryopt should be 4. The input variable kptopt should be set to be 2.
  • c) Based on the wave functions obtained in step (2), perform phonon calculation by setting berryopt = 4, kptopt = 3 and The same value of efield than in step 2. nsym should be set to 1 currently but this restriction may be removed later. The other parameters are the same as phonon calculation at zero electric field.

Important

The choice of k-point sampling N x N x N should be the same in the three runs and N should be an even number.

In case of finite electric and displacement field calculations (berryopt = 4,6,7,14,16,17), see also the input variables berrysav, dfield, red_dfield, red_efield, ddamp

berrysav

Mnemonics: BERRY SAVe
Mentioned in topic(s): topic_Berry
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Rarely used, [1/1087] in all abinit tests, [0/148] in abinit tutorials
  • 0 → for finite electric field calculation (berryopt = 4/14), the polarization branch will be chosen on each iteration from (-pi, pi). For finite electric displacement field calculation(berryopt = 6/7/16/17), the polarization will be chosen to minimize the internal energy.
  • 1 → the polarization will be kept in the same branch on each iteration. At the end of the run, a file “POLSAVE” will be saved containing the reduced polarization in atomic units.

    Note

    Make sure that “POLSAVE” is empty or it does not exist before the calculation, or else that it specifies the desired polarization branch.

    berrystep

Mnemonics: BERRY phase: multiple STEP
Mentioned in topic(s): topic_Berry
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: 0 > berryopt
Added in version: before_v9

Test list (click to open). Rarely used, [1/1087] in all abinit tests, [0/148] in abinit tutorials

If berryopt is negative, this variable is used to compute berry phases using multiple discrete steps, in order to accelerate convergence. The single- step berry phase is the standard calculation using strings of k-points based on overlap of Bloch function separated by dk, while the two-step berry phase use strings use overlaps based on dk and 2*dk, the three-step use overlaps based on dk, 2*dk and 3*dk

The default value of this variable is 1, meaning that only the single-step berry phase calculation is done. If a larger value is set, ABINIT will compute all the multiple-step berry phase from the single-step to the berrystep-step, and use the large-step values of berry phase to correct the single-step berry phase. Use with care: while experience is still to be gained with this procedure, the outlook is promising.

bfield

Mnemonics: finite B FIELD calculation
Mentioned in topic(s): topic_MagField
Variable type: real
Dimensions: (3)
Default value: 3 * 0.0
Added in version: before_v9

Test list (click to open). Rarely used, [4/1087] in all abinit tests, [0/148] in abinit tutorials

Perform finite magnetic field calculation.

Important

THIS CODE IS UNDER DEVELOPMENT AND IS NOT READY FOR USE.

ddamp

Mnemonics: electric Displacement field DAMPing parameter
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: scalar
Default value: 0.1
Only relevant if: berryopt in [6, 16]
Added in version: before_v9

Test list (click to open). Rarely used, [5/1087] in all abinit tests, [0/148] in abinit tutorials

In case berryopt = 6, the electric field is updated after each SCF iteration according to E_{n+1}= ddamp (D-4 \pi P_{n})+(1- ddamp )E_{n}, where P_{n} and E_{n} are the polarization and electric field after n_{th} SCF iteration. ddamp is a damping parameter used to control the convergence speed. In case berryopt = 16, the electric field is updated after each SCF iteration according to e_{n+1}= ddamp (d-p_{n})+(1- ddamp )e_{n}. If you have difficulty getting convergence, try to reduce this value or reduce maxestep. This parameter is used in finite electric displacement field calculations (berryopt=6,16,17).

dfield

Mnemonics: Displacement FIELD
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: (3)
Default value: 3 * 0.0
Only relevant if: berryopt == 6 and efield
Added in version: before_v9

Test list (click to open). Rarely used, [4/1087] in all abinit tests, [0/148] in abinit tutorials

In case berryopt = 6, dfield specifies the (unreduced) finite electric displacement field vector, in atomic units, that is to be imposed as a constraint during the calculation.

efield

Mnemonics: Electric FIELD
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: (3)
Default value: 3 * 0.0
Only relevant if: berryopt in [4, 6]
Added in version: before_v9

Test list (click to open). Moderately used, [25/1087] in all abinit tests, [1/148] in abinit tutorials

In case berryopt = 4, a finite electric field calculation is performed. The value of this electric field, and its direction is determined by efield . It must be given in atomic units (1 a.u. of electric field= 514220624373.482 V/m, see note below), in cartesian coordinates.

References for the calculation under electric field (based on multi k point Berry phase):

  • [Nunes1994]: real-space version of the finite-field Hamiltonian
  • [Nunes2001]: reciprocal-space version of the finite-field Hamiltonian (the one presently implemented), and extensive theoretical analysis
  • [Souza2002]: implementation of the finite-field Hamiltonian (reciprocal-space version)
  • [Zwanziger2012]: extension to PAW formalism

See also [Umari2003].

Note

The atomic unit of electric field strength is: \frac{e_{Cb}}{4\pi\varepsilon_0a_0^2}, where e_{Cb} is the electronic charge in Coulomb (1.60217653^{-19}), \varepsilon_0 is the electric constant (8.854187817d-12 F/m), and a_0 is the Bohr radius in meter (0.5291772108^{-10}).

jfielddir

Mnemonics: electric/displacement FIELD DIRection
Mentioned in topic(s): topic_Berry
Variable type: integer
Dimensions: (3)
Default value: 3 * 0
Only relevant if: berryopt = 17
Added in version: before_v9

Test list (click to open). Rarely used, [1/1087] in all abinit tests, [0/148] in abinit tutorials

When specifying mixed electric field boundary conditions ( berryopt = 17), jfielddir controls whether reduced electric field ( jfielddir = 1) or reduced electric displacement field ( jfielddir = 2) is chosen to be fixed, in each of the three lattice directions (i.e., in the reduced, not the Cartesian, frame). For example, jfielddir = (1 1 2) tells the code to use fixed \bar{e}_1 and \bar{e}_2 along the first two lattice directions and fixed d_3 along the third. For the case of mixed electric field boundary conditions, red_efieldbar and red_dfield are used to control \bar{e} and d, respectively. For example, for electric boundary conditions corresponding to a material in a parallel- plate capacitor, if you want to control d_3=d_0, while fixing \bar{e}_1=\bar{e}_1=0, then the input files should have berryopt = 17, jfielddir = (1 1 2), red_efieldbar = (0.0 0.0 a), and red_dfield = (b\ c\ d_0). Here a, b, and c are the starting values. They can be chosen in this way: do a single run for fixed d calculation (red_dfield = 0,0,d_0), from the final results you will have \bar{e}_3, which is a good guess for a. Then do another single run for fixed ebar calculation (red_efieldbar = (0 0 0)), from the final results you will have d_1,d_2, these are good guesses for b, c.

kberry

Mnemonics: K wavevectors for BERRY phase computation
Mentioned in topic(s): topic_Berry
Variable type: integer
Dimensions: (3,nberry)
Default value: 0
*Only relevant if:
berryopt = 1, 2, or 3
Added in version: before_v9

Test list (click to open). Rarely used, [5/1087] in all abinit tests, [0/148] in abinit tutorials

Used for values of berryopt = 1, 2, or 3.

This array defines, for each Berry phase calculation (the number of such calculations is defined by nberry), the difference of wavevector between k points for which the overlap matrix must be computed. The polarisation vector will be projected on the direction of that wavevector, and the result of the computation will be the magnitude of this projection. Doing more than one wavevector, with different independent direction, allows one to find the full polarisation vector. However, note that converged results need oriented grids, denser along the difference wavevector than usual Monkhorst-Pack grids.

The difference of wavevector is computed in the coordinate system defined by the k-points grid (see ngkpt and kptrlatt), so that the values of kberry are integers. Of course, such a k point grid must exist, and all the corresponding wavefunctions must be available, so that the computation is allowed only when kptopt is equal to 3. In order to save computing time, it is suggested to make a preliminary calculation of the wavefunctions on the irreducible part of the grid, with kptopt equal to 1, and then use these converged wavefunctions in the entire Brillouin zone, by reading them to initialize the kptopt = 3 computation.

maxestep

Mnemonics: MAXimum Electric field STEP
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: scalar
Default value: 0.005
Only relevant if: berryopt = 6, 16, or 17
Added in version: before_v9

Test list (click to open). Rarely used, [2/1087] in all abinit tests, [0/148] in abinit tutorials

This variable controls the maximum change of electric field when updating the electric field after each SCF iteration. When the calculation is difficult to converge, try reducing this value or reducing ddamp. This variable is used in finite electric displacement field calculations (berryopt = 6,16,17).

natvshift

Mnemonics: Number of ATomic potential (V) energy SHIFTs (per atom)
Mentioned in topic(s): topic_DFT+U
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: usepawu /= 0, atvshift
Added in version: before_v9

Test list (click to open). Rarely used, [2/1087] in all abinit tests, [0/148] in abinit tutorials

Number of atomic potential energy shifts (per atom), to be used to define the array atvshift. If non-zero, only two possibilities exist: 5 for d states (with lpawu = 2), and 7 for f states (with lpawu = 3). If non-zero, one should define usepawu, lpawu and atvshift.

nberry

Mnemonics: Number of BERRY phase computations
Mentioned in topic(s): topic_Berry
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: berryopt = 1, 2, or 3
Added in version: before_v9

Test list (click to open). Rarely used, [4/1087] in all abinit tests, [0/148] in abinit tutorials

Gives the number of Berry phase computations of polarisation, or finite- difference estimations of the derivative of wavefunctions with respect to the wavevector, each of which might be characterized by a different change of wavevector kberry.

When equal to 0, no Berry phase calculation of polarisation is performed. The maximal value of nberry is 20.

Note that the computation of the polarisation for a set of bands having different occupation numbers is meaningless (although in the case of spin- polarized calculations, the spin up bands might have an identical occupation number, that might differ from the identical occupation number of spin down bands). Although meaningless, ABINIT will perform such computation, if required by the user. The input variable bdberry governs the set of bands for which a Berry phase is computed.

For the berryopt = 1, 2, and 3 cases, spinor wavefunctions are not allowed, nor are parallel computations.

polcen

Mnemonics: POLarization for CENtrosymmetric geometry
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: (3)
Default value: 3 * 0
Added in version: before_v9

Test list (click to open). Rarely used, [1/1087] in all abinit tests, [0/148] in abinit tutorials

When doing a finite electric displacement field calculation, if the structure is centrosymmetric but the polarization is non-zero (such as for AlAs), this non-zero polarization should be specified as polcen (in REDUCED coordinates, in atomic units) in the input file. See Eq.(24) in the Suppl. of [Stengel2009]

qprtrb

Mnemonics: Q-wavevector of the PERTurbation
Characteristics: DEVELOP
Mentioned in topic(s): topic_Artificial
Variable type: integer
Dimensions: (3)
Default value: [0, 0, 0]
Only relevant if: vprtrb
Added in version: before_v9

Test list (click to open). Rarely used, [2/1087] in all abinit tests, [0/148] in abinit tutorials

Gives the wavevector, in units of reciprocal lattice primitive translations, of a perturbing potential of strength vprtrb. See vprtrb for more info.

red_dfield

Mnemonics: REDuced Displacement FIELD
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: (3)
Default value: 3 * 0.0
Only relevant if: berryopt = 16, red_efield
Added in version: before_v9

Test list (click to open). Rarely used, [2/1087] in all abinit tests, [0/148] in abinit tutorials

In case berryopt = 16, a reduced finite electric displacement field calculation is performed. The value of this displacement field, and its direction is determined by red_dfield . It must be given in atomic units.

red_dfield is defined via Eq.(26) in the Supplement of [Stengel2009].

red_efield

Mnemonics: REDuced Electric FIELD
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: (3)
Default value: 3 * 0.0
Only relevant if: berryopt = 16
Added in version: before_v9

Test list (click to open). Rarely used, [3/1087] in all abinit tests, [0/148] in abinit tutorials

In case berryopt = 16, a reduced finite electric displacement field calculation is performed. In this case, the parameter red_efield specifies the initial electric field used on the first iteration, in atomic units.

red_efield is defined via Eq.(25) in the Supplement [Stengel2009].

red_efieldbar

Mnemonics: REDuced Electric FIELD BAR
Mentioned in topic(s): topic_Berry
Variable type: real
Dimensions: (3)
Default value: 3 * 0.0
Only relevant if: berryopt = 14
Added in version: before_v9

Test list (click to open). Rarely used, [2/1087] in all abinit tests, [0/148] in abinit tutorials

In case berryopt = 14, a reduced finite electric field calculation is performed. The magnitude and direction of this electric field are determined by red_efieldbar . It must be given in atomic units.

red_efieldbar is defined via Eq.(28) in the Supplement of [Stengel2009].

spinmagntarget

Mnemonics: SPIN-MAGNetization TARGET
Mentioned in topic(s): topic_spinpolarisation
Variable type: real
Dimensions: scalar
Default value: -99.99
Added in version: before_v9

Test list (click to open). Moderately used, [53/1087] in all abinit tests, [0/148] in abinit tutorials

This input variable is active only in the nsppol = 2 case. If spinmagntarget is not the “magic” value of -99.99, the spin- magnetization of the primitive cell will be fixed (or optimized, if it is not possible to impose it) to the value of spinmagntarget , in Bohr magneton units (for an Hydrogen atom, it is 1). If occopt is a metallic one, the Fermi energies for spin up and spin down are adjusted to give the target spin-polarisation (this is equivalent to an exchange splitting). If occopt = 1 and nsppol = 2, the occupation numbers for spin up and spin down will be adjusted to give the required spin- magnetization (occupation numbers are identical for all k-points, with occopt = 1). The definition of spinmagntarget is actually requested in this case, except for the single isolated Hydrogen atom. If spinmagntarget is the default one, the spin-magnetization will not be constrained, and will be determined self-consistently, by having the same spin up and spin down Fermi energy in the metallic case, while for the other cases, there will be no spin-magnetization, except for an odd number of electrons if occopt = 1 and nsppol = 2.

Note

For the time being, only the spin down Fermi energy is written out in the main output file. In the fixed magnetic moment case, it differs from the spin up Fermi energy.

vprtrb

Mnemonics: potential -V- for the PeRTuRBation
Characteristics: DEVELOP, ENERGY
Mentioned in topic(s): topic_Artificial
Variable type: real
Dimensions: (2)
Default value: [0.0, 0.0]
Only relevant if: qprtrb
Added in version: before_v9

Test list (click to open). Rarely used, [2/1087] in all abinit tests, [0/148] in abinit tutorials

Gives the real and imaginary parts of a scalar potential perturbation. Can be specified in Ha (the default), Ry, eV or Kelvin, since vprtrb has the ENERGY characteristics. This is made available for testing responses to such perturbations. The form of the perturbation, which is added to the local potential, is:

  • ( vprtrb (1)+I vprtrb (2))/2 at G=qprtrb and
  • ( vprtrb (1)-I vprtrb (2))/2 at G=-qprtrb (see qprtrb also).

zeemanfield

Mnemonics: ZEEMAN FIELD
Characteristics: MAGNETIC_FIELD
Mentioned in topic(s): topic_MagField
Variable type: real
Dimensions: (3)
Default value: 0
Added in version: before_v9

Test list (click to open). Rarely used, [1/1087] in all abinit tests, [0/148] in abinit tutorials

Give the value of the Zeeman field, H, acting on the spinorial wavefunctions. Note that Tesla are admitted. This sets the magnitude of \mu_0H, in Tesla, with H in Amperes/metre.