This page gives hints on how to compute the matrix elements of the electron-phonon interaction with the ABINIT package.
Basic calculations of electron-phonon interaction in ABINIT: one performs a normal ground state, then DFPT phonon calculations (using rfphon, with added keywords prepgkk and prtgkk, which saves the matrix elements to files suffixed GKK. The main change in this respect is that prtgkk now disables the use of symmetry in reducing q-points and perturbations. This avoids ambiguities in wave function phases due to band degeneracies. The resulting GKK files are merged using the mrggkk utility, and processed by anaddb.
With the implementation of phonons in PAW DFPT, the electron phonon coupling is also available in PAW, though this has not yet been tested extensively. The input variables for electron-phonon coupling in anaddb are described in [Gonze2009] and [Gonze2016].
Some details about the calculation of electron-phonon quantities in ABINIT and ANADDB can be found here.
A brand new ABINIT driver, focusing on the treatment of electron-phonon interaction is under heavy development. Most of the input variables for experts, with optdriver==7 are related to this development. It is operational as of v9.2, although the documentation is not yet fully upgraded.
Related Input Variables¶
- optdriver OPTions for the DRIVER
- prepgkk PREPAre GKK calculation
- prtgkk PRinT the GKK matrix elements file
- ddb_ngqpt Derivative DataBase: Number of Grid points for Q-PoinTs
- eph_restart EPH RESTART.
- eph_task Electron-PHonon: Task
- getddb GET the DDB from…
- getgstore_filepath GET the GSTORE.nc from FILEPATH
- gstore_brange GSTORE Band RANGE
- gstore_cplex GSTORE ComPLEX dimension
- gstore_erange GSTORE Energy RANGE
- gstore_kfilter GSTORE K-FILTER
- gstore_kzone GSTORE K-point ZONE
- gstore_qzone GSTORE Q-point ZONE
- gstore_with_vk GSTORE WITH Velocity_k
- tmesh Temperature MESH
- dvdb_qcache_mb DVDB Q-CACHE size in Megabytes
- eph_frohlichm Electron-PHonon: FROHLICH Model
- eph_ngqpt_fine Electron-PHonon: Number of Grid Q-PoinTs in FINE grid.
- get1den GET the first-order density from _1DEN file
- getdvdb GET the DVDB from…
- gkqwrite GKk for input Q grid to be WRITtEn to disk
- ibte_niter Iterative Boltzmann Equation: max Number of ITERations
- ibte_prep Iterative Boltzmann Equation PREPare
- irdddb Integer that governs the ReaDing of DDB file
- irddvdb Integer that governs the ReaDing of DVDB file
- use_nonscf_gkk USE NON-SCF calculation of GKK matrix elements (electron phonon)
- brav BRAVais
- ddb_shiftq Derivative DataBase: SHIFT of the Q-points
- dvdb_add_lr DVDB ADD Long-Range part when interpolating DFPT potentials.
- dvdb_qdamp DVDB Q-DAMPing
- dvdb_rspace_cell DVDB R-SPACE CELL
- ep_prt_yambo Electron Phonon PRinTout YAMBO data
- eph_doping EPH doping
- eph_ecutosc Electron-Phonon: Energy CUToff for OSCillator matrix elements
- eph_extrael Electron-PHonon: EXTRA ELectrons
- eph_fermie Electron-PHonon: FERMI Energy
- eph_fsewin Electron-Phonon: Fermi Surface Energy WINdow
- eph_fsmear Electron-PHonon: Fermi surface SMEARing
- eph_intmeth Electron-Phonon: INTegration METHod
- eph_mustar Electron-PHonon: MU STAR (electron-electron interaction strength)
- eph_np_pqbks EPH Number of Processors for Perturbations, Q-points, Bands, K-points, Spin.
- eph_phwinfact EPH PHonon FACTor for energy WINdow
- eph_prtscratew EPH PRINT spectral decomposition of SCATTERING RATES as a function of omega phonon.
- eph_stern Electron-PHonon: use STERNheimer approach to replace sum over empty states.
- eph_transport Electron-PHonon: TRANSPORT flag
- eph_use_ftinterp EPH FORCE Fourier Transform Interpolation of DFPT potentials.
- getkerange_filepath KERANGE PATH
- ibte_abs_tol Iterative Boltzmann Equation: ABSolute TOLerance for convergence
- ibte_alpha_mix Iterative Boltzmann Equation: ALPHA Mixing factor
- mbpt_sciss Many Body Perturbation Theory SCISSor operator
- prtphdos PRinT the PHonon Density Of States
- prtphsurf PRinT PHonon iso-SURFace
- symgkq SYMmetrize the GKk matrix elements for each Q
- symv1scf SYMmetrize V1 DFPT SCF potentials
- tolcum TOLerance on CUMulant
Selected Input Files¶
The tutorial Response-Function 1 (RF1) presents the basics of DFPT calculations within ABINIT. The example given is the study of dynamical and dielectric properties of AlAs (an insulator): phonons at Gamma, dielectric constant, Born effective charges, LO-TO splitting, phonons in the whole Brillouin zone. The creation of the “Derivative Data Base” (DDB) is presented.
(Legacy implementation) The legacy tutorial on the electron-phonon interaction presents the use of the utility MRGKK and ANADDB to examine the electron-phonon interaction and the subsequent calculation of superconductivity temperature (for bulk systems). Also there is a tutorial for the temperature dependence of the electronic structure:.
(New implementation) Three tutorials for the new procedure are available at an overview of the EPH code, Zero-point renormalization of the band gap and temperature-dependent band gaps, Phonon-limited mobility and a fourth one is in preparation. :.