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eph input variables¶

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

asr¶

Mnemonics: Acoustic Sum Rule
Mentioned in topic(s): topic_DFPT
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Rarely used, [6/1027] in all abinit tests, [0/121] in abinit tutorials

v5: t24.in
v6: t37.in
v67mbpt: t01.in
v7: t50.in, t51.in, t88.in

Govern the imposition of the Acoustic Sum Rule (ASR) in phonon calculations. Same meaning as the corresponding anaddb variable.

chneut¶

Mnemonics: CHarge NEUTrality treatment
Mentioned in topic(s): topic_Phonons
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t57.in

Set the treatment of the Charge Neutrality requirement for the effective charges. Same meaning as the corresponding anaddb variable. Note the different default value in abinit and anaddb

ddb_ngqpt¶

Mnemonics: Derivative DataBase: Number of Grid points for Q-PoinTs
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: (3)
Default value: [0, 0, 0]
Added in version: before_v9

Test list (click to open). Moderately used, [11/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in, t89.in
v8: t44.in, t57.in, t65.in
v9: t53.in, t54.in, t55.in, t56.in, t60.in, t61.in

This variable is mandatory when optdriver == 7. It defines the number of divisions in the (homogeneous) q-mesh used to generate the DDB file. See also the description of the getddb, getddb_filepath input variables.

ddb_shiftq¶

Mnemonics: Derivative DataBase: SHIFT of the Q-points
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: (3)
Default value: [0.0, 0.0, 0.0]
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t89.in
v8: t65.in

Only relevant when optdriver == 7. It defines the shift in the q-mesh used to generate the DDB file, which is defined by the ddb_ngqpt input variable. See shiftk for more information on the definition.

dipdip¶

Mnemonics: DIPole-DIPole interaction
Mentioned in topic(s): topic_Phonons
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in

This variable defines the treatment of the dipole-dipole interaction. Same meaning as the corresponding anaddb variable dipdip@anaddb

dvdb_add_lr¶

Mnemonics: DVDB ADD Long-Range part when interpolating DFPT potentials.
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: 9.0.0

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v9: t60.in

This flag is used in the Fourier interpolation in q-space of the DFPT potentials. In polar materials there is a long range (LR) component in the first-order variation of the KS potential that can be modeled in terms of the Born effective charges and the macroscopic dielectric tensor [Verdi2015], [Giustino2017]. Possible values are [0, -1, 1].

Setting this flag to 0 deactivates the treatment of the LR contribution (not recommended in polar materials).

If dvdb_add_lr is set to 1, the LR part is removed when computing the real-space representation of the DFPT potentials so that the potential in real space is short-ranged and ameneable to Fourier interpolation. The long-range contribution is then added back when interpolating the DFPT potentials at arbitrary q-points

If dvdb_add_lr is set to -1, the LR part is removed before computing the real-space representation but the LR term is not reintroduced during the interpolation in $\qq$ -space. This option is mainly used for debugging purposes.

By default, the code will always treat the LR term if the DDB file contains the Born effective charges and the macroscopic dielectric tensor. This option is similar to dipdip but it acts on the DFPT potentials instead of the dynamical matrix.

dvdb_qcache_mb¶

Mnemonics: DVDB Q-CACHE size in Megabytes
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: scalar
Default value: 1024
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v8: t44.in

This variable activates a caching mechanism for the DFPT potentials used in the EPH part. The code will store in memory multiple q-points up to this size in Megabytes in order to reduce the number of IO operations required to read the potentials from the DVDB file.

This option leads to a significant speedup of calculations requiring integrations in q-space (eph_task == 4) at the price of an increase of the memory requirements. The speedup is important especially if the QP corrections are computed for several k-points.

A negative value signals to the code that all the q-points in the DVDB should be stored in memory. Use zero value disables the cache.

eph_ecutosc¶

Mnemonics: Electron-Phonon: Energy CUToff for OSCillator matrix elements
Characteristics: ENERGY
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: scalar
Default value: 0.0 Hartree
Added in version: 9.0.0

Test list (click to open). Rarely used, [0/1027] in all abinit tests, [0/121] in abinit tutorials

This variable defines the energy cutoff defining the number of G-vectors in the oscillator matrix elements:

$\langle \mathbf{k+q},b_1 | e^{+i (\mathbf{q+G)} \mathbf{r}} | \mathbf{k}, b_2 \rangle$

These quantities are used to compute the long-range part of the e-ph matrix elements that are then used to integrate the Frohlich divergence.

Possible values:

- = 0 --> Approximate oscillators with $ \delta_{b_1 b_2} $
- > 0 --> Use full expression with G-dependence
- < 0 --> Deactivate computation of oscillators.

Important

eph_ecutosc cannot be greater than ecut

This variable is still under development!

eph_extrael¶

Mnemonics: Electron-PHonon: EXTRA ELectrons
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: scalar
Default value: 0.0
Added in version: before_v9

Test list (click to open). Rarely used, [4/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v9: t54.in, t55.in, t56.in

Number of electrons per unit cell to be added to the initial value computed from the pseudopotentials and unit cell.

eph_fermie¶

Mnemonics: Electron-PHonon: FERMI Energy
Characteristics: ENERGY
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: scalar
Default value: 0.0
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v9: t56.in

This variable can be used to change the value of the Fermi level when performing electron-phonon calculations with optdriver == 7. This variable has effect only if set to a non-zero value. See also eph_extrael.

eph_frohlichm¶

Mnemonics: Electron-PHonon: FROHLICH Model
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v8: t57.in

Only relevant for optdriver=7 and eph_task=6. If set to 1, use the dynamical matrix at Gamma, the Born effective charges, the dielectric tensor, as well as the effective masses (must give a _EFMAS file as input, see prtefmas and getefmas or irdefmas), as the parameters of a Frohlich Hamiltonian. Then use these to compute the change of electronic eigenvalues due to electron-phonon interaction, using second-order time-dependent perturbation theory. Can deliver (approximate) zero-point renormalisation as well as temperature dependence.

eph_fsewin¶

Mnemonics: Electron-Phonon: Fermi Surface Energy WINdow
Characteristics: ENERGY
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: scalar
Default value: 0.01 Hartree
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in

This variable defines the energy window around the Fermi level used for e-ph calculations (optdriver = 7). Only states located in the energy range [efermi - eph_fsewin, efermi + eph_fsewin] are included in the e-ph calculation.

Related input variables: eph_intmeth, eph_fsmear, eph_extrael and eph_fermie.

eph_fsmear¶

Mnemonics: Electron-PHonon: Fermi surface SMEARing
Characteristics: ENERGY
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: scalar
Default value: 0.01 Hartree
Only relevant if: eph_intmeth == 1
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in

This variable defines the gaussian broadening used for the integration over the Fermi surface when eph_intmeth == 1.

eph_intmeth¶

Mnemonics: Electron-Phonon: INTegration METHod
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 2 (tetra) except when eph_task = +4 where 1 is used as default.
Added in version: before_v9

Test list (click to open). Rarely used, [8/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in
v9: t53.in, t54.in, t55.in, t56.in, t60.in, t61.in

This variable defines the technique for the integration over the Brillouin zone in the EPH code.

1 → Gaussian technique with broadening factor
2 → Tetrahedron method.

Note that the default value depends on the value of eph_task i.e. on the physical properties we are computing.

Phonon linewidths in metals (eph_task = 1):: The default approach for the integration of the double-delta over the Fermi surface is 2 (tetrahedron). When the gaussian method is used, the broadening is given by eph_fsmear. See also eph_fsewin.
Electron-phonon self-energy: The default is gaussian method with broadening specified by zcut.

eph_mustar¶

Mnemonics: Electron-PHonon: MU STAR (electron-electron interaction strength)
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: scalar
Default value: 0.1
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in

Average electron-electron interaction strength, for the computation of the superconducting Tc using Mc-Millan’s formula.

eph_ngqpt_fine¶

Mnemonics: Electron-PHonon: Number of Grid Q-PoinTs in FINE grid.
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: (3)
Default value: [0, 0, 0]
Added in version: before_v9

Test list (click to open). Rarely used, [6/1027] in all abinit tests, [0/121] in abinit tutorials

This variable activates the interpolation of the first-order variation of the self-consistent potential in the electron-phonon code (optdriver == 7).

If eph_nqgpt_fine differs from [0, 0, 0], the code will use the Fourier transform to interpolate the DFPT potentials on this fine q-mesh starting from the irreducible set of q-points read from the DVDB file. This approach is similar to the one used to interpolate the interatomic force constants in q-space. If eph_ngqpt_fine is not given, the EPH code uses the list of irreducible q-points reported in the DDB file i.e. ddb_ngqpt (default behavior).

Important

The computation of the e-ph matrix elements requires the knowledge of $\psi_{\bf k}$ and $\psi_{\bf k + q}$ . This means that the k-mesh for electrons found in the WFK must be compatible with the one given in eph_ngqpt_fine. The code can interpolate DFPT potentials but won’t try to interpolate KS wavefunctions. and will stop if ${\bf k + q}$ is not found in the WFK file.

eph_np_pqbks¶

Mnemonics: EPH Number of Processors for Perturbations, Q-points, Bands, K-points, Spin.
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: (5)
Default value: 0
Added in version: 9.1.0

Test list (click to open). Rarely used, [0/1027] in all abinit tests, [0/121] in abinit tutorials

This variable defines the Cartesian grid of MPI processors used for EPH calculations. If not specified in the input, the code will generate this grid automatically using the total number of processors and the basic dimensions of the job computed at runtime. At present May 18, 2020), this variable is supported only in the calculation of the phonon linewidths (eph_task 1) and in the computation of the e-ph self-energy (eph_task 4 or -4). In all the other tasks, this variable is ignored.

Preliminary considerations:

EPH calculations require very dense samplings of the BZ to converge and the memory requirements increase quickly with the number of k-points, q-points and natom. The EPH code can MPI-distribute the most important datastructures but non all the MPI-levels present the same scalability and the same parallel efficiency. Besides the maximum number of MPI processes that can be used for the different MPI-levels is related to the basic dimensions of the calculation.

In what follows, we briefly explain the pros and cons of the different MPI-levels, then we specialize the discussion to the different calculations activated by eph_task.

The parallelization over perturbations (np) is network intensive but it allows one to decrease the memory needed for the DFPT potentials especially when computing the e-ph self-energy. The maximum value for np is 3 * natom and the workload is equally distributed provided np divides 3 * natom equally. Using np == natom usually gives good parallel efficiency.

The parallelization over bands (nb) has limited scalability that depends on the number of bands included in the self-energy but it allows one to reduce the memory allocated for the wavefunctions, especially when we have to sum over empty states in the e-ph self-energy.

eph_task = +1 By default, the code uses all the processes for the (k-point, spin) parallelism. Since the number of k-points around the FS is usually large, this parallelization scheme is OK in most of the cases. When the number of processes becomes comparable to the number of k-points around the FS, it makes sense to activate the q-point parallelism. The parallelism over perturbations should be used to reduce the memory allocated for the interpolation of the DFPT potentials. The band parallelism is not supported in this part.

eph_task = +4 Parallelization over bands allows one to reduce the memory needed for the wavefunctions but this level is less efficient than the parallelization over q-points and perturbations. To avoid load and memory imbalance, nb should divide nband. We suggest to increase the number of procs for bands until the memory allocated for the wavefunctions decreases to a reasonable level and then use the remaining procs for nq and np in this order until these levels start to saturate. The MPI parallelism over k-points and spins is efficient at the level of the wall-time but it requires HDF5 + MPI-IO support and memory does not scale. Use these additional levels if the memory requirements are under control and you need to boost the calculation. Note also that in this case the output results are written to different text files, only the SIGEPH.nc file will contains all the k-points and spins.

eph_task = -4 The number of bands in the self-energy sum is usually small so it does not make sense to parallelize along this dimension. The parallelization over q-points seem to be more efficient than the one over perturbations although it introduces some load imbalance because, due to memory reasons, the code distributes the q-points in the IBZ (nqibz) instead of the q-points in the full BZ (nqbz). Moreover non all the q-points in the IBZ contribute to the imaginary part of $<span><span class="MathJax_Preview">\Sigma_nk</span><script type="math/tex">\Sigma_nk$ . The MPI parallelism over k-points and spins is supported with similar behaviour as in eph_task +4.

Important

The total number of MPI processes must be equal to the product of the different entries.

eph_phrange¶

Mnemonics: EPH PHonon mode RANGE.
Mentioned in topic(s): topic_SelfEnergy
Variable type: real
Dimensions: (2)
Default value: [0, 0]
Added in version: 9.0.0

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v9: t61.in

This variable is used to select the range of phonon modes included in the computation of the electron-phonon self-energy. By default all phonon modes are included ([0, 0]), otherwise only the phonon modes with index between the first and second entry are included.

eph_restart¶

Mnemonics: EPH RESTART.
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: 9.0.0

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v9: t60.in

This variable can be used to restart an EPH calculation. At present, this feature is supported only when computing the electron-phonon self-energy (eph_task = 4, -4). In this case, the code will look for a pre-existing SIGEPH.nc file and will compute the remaining k-points provided that the metadata found in the netcdf file is compatible with the input variables specified in the input file. The code aborts if the metadata reported in the SIGEPH.nc file is not compatible with the input file. Note that the restart in done in-place that is the output SIGEPH.nc is used as input of the calculation so there is no need to specify getsigeph or irdsigeph input variables.

eph_stern¶

Mnemonics: Electron-PHonon: use STERNheimer approach to replace sum over empty states.
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: tolwfr > 0
Added in version: 9.0.0

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v8: t44.in

This variable activates the Sternheimer method in the calculation of the e-ph self-energy (eph_task == 4) This technique replaces the explicit sum over empty states above nband with the NSCF computation of the first order derivative of the KS wavefunctions (actually the projection in the subspace orthogonal to the nband states).

The Sternheimer approach requires an external file with the KS potential produced by setting prtpot = 1 during the GS run and the specification of tolwfr in the EPH input file. The path to the POT file used in the EPH calculation is specified via getpot_filepath. The number of line minimisations for the Sternheimer solver is defined by nline.

Important

The Sternheimer approach approximates the e-ph self-energy with the adiabatic expression in which phonon frequencies are neglected and the frequency dependence of $\Sigma_{n\kk}(\omega)$ is replaced by $\Sigma_{n\kk}(\ee_{n\kk})$ . This approximation is valid provided that enough bands above the states of interest are explicitly included. The calculation should therefore be converged with respect to the value of nband. Note however that the memory requirements and the computational cost of the Sternheimer solver increases with nband as this part is not yet parallelized.

eph_task¶

Mnemonics: Electron-PHonon: Task
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: optdriver == 7
Added in version: before_v9

Test list (click to open). Moderately used, [11/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in, t89.in
v8: t44.in, t57.in, t65.in
v9: t53.in, t54.in, t55.in, t56.in, t60.in, t61.in

Select the electron-phonon task to be performed when optdriver == 7. The choice is among:

0 → No computation (mainly used to access the post-processing tools)
1 → Compute phonon linewidths in metals and superconducting properties (isotropic formalism).
2 → Compute e-ph matrix elements. Save results in GKK.nc file.
-2 → Compute e-ph matrix elements. Save results in GKQ.nc file that can be post-processed with AbiPy.
3 → Compute phonon self-energy.
4 → Compute electron self-energy (Fan-Migdal + Debye-Waller) and QP corrections. Generate SIGEPH.nc file.
-4 → Compute electron lifetimes due to e-ph interaction (imaginary part of Fan-Migdal self-energy). Generate SIGEPH.nc file.
5 → Interpolate DFPT potentials to produce a new DVDB file on the eph_ngqpt_fine q-mesh that can be read with getdvdb
-5 → Interpolate DFPT potentials on the q-path specified by ph_qpath and ph_nqpath. Note that, in this case, the user has to provide the full list of q-points in the input, ph_ndivsm is not used to generate the q-path.
6 → Estimate correction to the ZPR in polar materials using the Frohlich model. Requires EFMAS.nc file.
7 → Compute phonon limited transport in semiconductors using lifetimes taken from SIGEPH.nc file.
15, -15 → Write the average in r-space of the DFPT potentials to the V1QAVG.nc file. In the first case (+15) the q-points are specified via ph_nqpath and ph_qpath. The code assumes the input DVDB contains q-points in the IBZ and the potentials along the path are interpolated with Fourier transform. An array D(R) with the decay of the W(R,r) as a function of R is computed and saved to file In the second case (-15) the q-points are taken directly from the DVDB file.

eph_tols_idelta¶

Mnemonics: EPH TOLeranceS on Integral of DELTA.
Mentioned in topic(s): topic_SelfEnergy
Variable type: real
Dimensions: (2)
Default value: [1e-12, 1e-12]
Added in version: 9.0.0

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v9: t60.in

This variable can be used to introduce a cutoff on the q-points when computing the imaginary part of the electron-phonon self-energy (eph_task = -4) with the tetrahedron method (eph_intmeth = 2). The first entry refers to phonon absorption while the second one is associated to phonon emission. A q-point is included in the sum of the tetrahedron weights for phonon absorption/emission are larger that these values.

eph_transport¶

Mnemonics: Electron-PHonon: TRANSPORT flag
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in

NB - this does not work yet. This variable can be used to turn on the calculation of transport quantities in the eph module of abinit. Value of 1 corresponds to elastic LOVA as in [Savrasov1996].

eph_use_ftinterp¶

Mnemonics: EPH FORCE Fourier Transform Interpolation of DFPT potentials.
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: 9.0.0

Test list (click to open). Rarely used, [0/1027] in all abinit tests, [0/121] in abinit tutorials

This is an advanced option used for testing/debugging the interpolation of the DFPT potentials when eph_task in (2, -2). By default, the code seeks for the q-point in the input DVDB file when eph_use_ftinterp is set to zero (default) and stops is the q-point in not found in the file. When eph_use_ftinterp is set to 1, the input DVDB file (assumed to contain the ddb_ngqpt q-mesh) will be used to generate the real-space representation of the DFPT potentials and interpolate the potential at the input qpt.

getkerange_filepath¶

Mnemonics: KERANGE PATH
Mentioned in topic(s): topic_ElPhonInt
Variable type: string
Dimensions: scalar
Default value: None
Added in version: 9.0.0

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v9: t61.in

This variable defines the path of the external KERANGE.nc file with the list of k-points in the electron/hole pockets. The tables stored in the file are used for the calculation of the imaginary part of the e-ph self-energy (eph_task == -4). This file is generated by running a preliminary step with wfk_task = “wfk_einterp”.

ph_intmeth¶

Mnemonics: PHonons: INTegration METHod
Mentioned in topic(s): topic_q-points
Variable type: integer
Dimensions: scalar
Default value: 2
Added in version: before_v9

Test list (click to open). Rarely used, [8/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in
v9: t53.in, t54.in, t55.in, t56.in, t60.in, t61.in

Select the integration technique for computing the phonon DOS and the Eliashberg function $\alpha^2F(\omega)$ .

1 → Gaussian scheme (see also ph_smear for the broadening).
2 → Tetrahedron method (no other input is needed but at least 4 q-points in the BZ are required).

ph_ndivsm¶

Mnemonics: PHonons: Number of DIVisions for sampling the SMallest segment
Mentioned in topic(s): topic_q-points
Variable type: integer
Dimensions: scalar
Default value: 20
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in

This variable is used in conjunction with ph_nqpath and ph_qpath to define the q-path used for phonon band structures and phonon linewidths. It gives the number of points used to sample the smallest segment in the q-path specified by ph_qpath.

ph_ngqpt¶

Mnemonics: PHonons: Number of Grid points for Q-PoinT mesh.
Mentioned in topic(s): topic_q-points
Variable type: integer
Dimensions: (3)
Default value: [20, 20, 20]
Added in version: before_v9

Test list (click to open). Rarely used, [6/1027] in all abinit tests, [0/121] in abinit tutorials

This variable defines the q-mesh used to compute the phonon DOS and the Eliashberg function via Fourier interpolation. Related input variables: ph_qshift and ph_nqshift.

ph_nqpath¶

Mnemonics: PHonons: Number of Q-points defining the PATH
Mentioned in topic(s): topic_q-points
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Rarely used, [4/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in
v9: t60.in, t61.in

This integer defines the number of points in the ph_qpath array.

ph_nqshift¶

Mnemonics: PHonons: Number of Q-SHIFTs
Mentioned in topic(s): topic_q-points
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in

This variable defines the number of shifts in the q-mesh used for the phonon DOS and for the Eliashberg functions (see ph_ngqpt). If not given, the code assumes a Gamma-centered mesh. The shifts are specified by ph_qshift.

ph_qpath¶

Mnemonics: Phonons: Q-PATH
Mentioned in topic(s): topic_q-points
Variable type: real
Dimensions: (3,ph_nqpath)
Default value: None
Only relevant if: specified(ph_nqpath)
Added in version: before_v9

Test list (click to open). Rarely used, [4/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in
v9: t60.in, t61.in

This array contains the list of special q-points used to construct the q-path used to (Fourier) interpolate phonon band structures and phonon linewidths. See also ph_nqpath and ph_ndivsm.

ph_qshift¶

Mnemonics: PHonons: Q-SHIFTs for mesh.
Mentioned in topic(s): topic_q-points
Variable type: real
Dimensions: (3,ph_nqshift)
Default value: [0, 0, 0]
Only relevant if: ph_nqshift
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in

This array gives the shifts to be used to construct the q-mesh for computing the phonon DOS and the Eliashberg functions (see also ph_nqshift). If not given, a Gamma-centered mesh is used.

ph_smear¶

Mnemonics: PHonons: SMEARing factor
Characteristics: ENERGY
Mentioned in topic(s): topic_q-points
Variable type: real
Dimensions: scalar
Default value: 0.00002 Hartree
Only relevant if: ph_intmeth == 1
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in

The Gaussian broadening used for the integration of the phonon DOS and the Eliashberg function. See also ph_intmeth and ph_ngqpt.

ph_wstep¶

Mnemonics: PHonons: frequency(W) STEP.
Characteristics: ENERGY
Mentioned in topic(s): topic_q-points
Variable type: real
Dimensions: scalar
Default value: 0.1 meV
Added in version: before_v9

Test list (click to open). Rarely used, [2/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in
v8: t44.in

The step used to generate the (linear) frequency mesh for the phonon DOS and the Eliashberg function. The extrema of the mesh are automatically computed by the code.

prteliash¶

Mnemonics: PRINT ELIASHberg function.
Mentioned in topic(s): topic_SelfEnergy
Variable type: integer
Dimensions: scalar
Default value: 0
Only relevant if: optdriver in [7]
Added in version: 9.0.0

Test list (click to open). Rarely used, [3/1027] in all abinit tests, [0/121] in abinit tutorials

v8: t44.in
v9: t60.in, t61.in

This variable controls the output of the generalized Eliashberg function when eph_task is +4 or -4. If set 1, the EPH code will compute the generalized Eliashberg function and will save the results in the SIGEPH.nc file.

prtphbands¶

Mnemonics: PRinT PHonon BANDS
Mentioned in topic(s): topic_printing
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in

This option activates the output of the phonon frequencies in the EPH code. Possible values:

0 Disable the output of the phonon frequencies.
1 Write frequencies in xmgrace format. A file with extension PHBANDS.agr is produced. Use xmgrace file_PHBANDS.agr to visualize the data
2 Write frequencies in gnuplot format. The code produces a PHBANDS.dat file with the eigenvalues and a PHBANDS.gnuplot script. Use gnuplot file_PHBANDS.gnuplot to visualize the phonon band structure.

prtphdos¶

Mnemonics: PRinT the PHonon Density Of States
Characteristics: DEVELOP
Mentioned in topic(s): topic_printing, topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Rarely used, [10/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t89.in
v8: t57.in, t65.in
v9: t53.in, t54.in, t55.in, t56.in, t57.in, t60.in, t61.in

Print the phonon density of states. It is activated by default when optdriver == 7.

Note also that this variable activates the computation of the generalized Eliashberg function associated to the electron-phonon self-energy when eph_task in [-4, 4].

prtphsurf¶

Mnemonics: PRinT PHonon iso-SURFace
Mentioned in topic(s): topic_printing, topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v7: t88.in

Print a bxsf file (Xcrysden format) with the (interpolated) phonon frequencies computed of the q-mesh determined by ph_ngqpt. The file can be use to visualize iso-surfaces with Xcrysden or other similar tools supporting the bxsf format. Note that the (dense) q-mesh must be Gamma-centered, shifted meshes are not supported by Xcrysden. This variable requires optdriver == 7.

sigma_erange¶

Mnemonics: SIGMA Energy-range.
Characteristics: ENERGY
Mentioned in topic(s): topic_SelfEnergy
Variable type: real
Dimensions: (2)
Default value: [-1.0, -1.0]
Added in version: 9.0.0

Test list (click to open). Rarely used, [3/1027] in all abinit tests, [0/121] in abinit tutorials

v9: t57.in, t60.in, t61.in

This variable selects the k-points and the bands in the self-energy matrix elements on the basis of their position with respect to the band edges (energy differences are always positive, even for holes).

Only the k-points and the bands whose energy difference if less than this value will be included in the calculation. The first entry refers to holes, the second one to electrons. A negative entry can be used to exclude either holes or electrons from the calculation. This variable is not compatible with nkptgw and sigma_ngkpt.

Important

By default, this variable is given in Hartree. Use

sigma_erange 1 1 eV

to specify the energy intervals in eV units.

symdynmat¶

Mnemonics: SYMmetrize the DYNamical MATrix
Mentioned in topic(s): topic_Phonons
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9

Test list (click to open). Rarely used, [0/1027] in all abinit tests, [0/121] in abinit tutorials

If symdynmat is equal to 1, the dynamical matrix is symmetrized before the diagonalization (same meaning as the corresponding anaddb variable). Note that symdynmat == 1 will automatically enable the symmetrization of the electron- phonon linewidths.

symv1scf¶

Mnemonics: SYMmetrize V1 DFPT SCF potentials
Mentioned in topic(s): topic_ElPhonInt
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: 9.0.0

Test list (click to open). Rarely used, [1/1027] in all abinit tests, [0/121] in abinit tutorials

v9: t60.in

If symv1scf is equal to 1, the spatial-symmetry on the first-order DFPT potentials is enforced every time a set of potentials in the BZ is reconstructed by symmetry starting from the initial values in the IBZ. This option is similar to symdynmat but it acts on the DFPT potentials instead of the dynamical matrix.

tmesh¶

Mnemonics: Temperature MESH
Mentioned in topic(s): topic_ElPhonInt
Variable type: real
Dimensions: (3)
Default value: [5.0, 59.0, 6.0]
Added in version: 8.7.3

Test list (click to open). Rarely used, [8/1027] in all abinit tests, [0/121] in abinit tutorials

v5: t66.in
v8: t44.in
v9: t53.in, t54.in, t55.in, t56.in, t60.in, t61.in

This variable defines the linear mesh of temperatures used in the EPH code (optdriver = 7). The first entry gives the initial temperature in Kelvin, the second entry the linear step in Kelvin, the third entry is the number of points in the mesh. The default value corresponds to 6 points between 5 K and 300 K.

transport_ngkpt¶

Mnemonics: TRANSPORT, Number of Grid points for K PoinTs generation
Mentioned in topic(s): topic_SelfEnergy
Variable type: integer
Dimensions: (3)
Default value: [0, 0, 0]
Added in version: 9.0.0

Test list (click to open). Rarely used, [0/1027] in all abinit tests, [0/121] in abinit tutorials

This in an advanced option that is mainly used to donwsample the k-points used to compute the carrier mobility obtained in eph_task = -4. If this variable is not specified, the code uses the k-mesh specified by ngkpt (i.e. the k-mesh corresponding to the WFK file) for computing the mobility integral in the BZ. In some cases, however, one may want to employ a submesh of k-points to analyze the convergence behaviour. For instance one may have performed a calculation with a 100x100x100 k-mesh and may be interested in the values obtained with a 50x50x50 without having to perform a full lifetime calculation on a 50x50x50 from scratch.