This is a collection of input files, output files, and scripts, which were used to produce the data
reported in the following publication:
Jin-Jian Zhou, Jinsoo Park, Iurii Timrov, Andrea Floris, Matteo Cococcioni, Nicola Marzari, and Marco Bernardi,
"Ab initio electron-phonon interactions in correlated electron systems",
arXiv:2102.06840.
Calculations were performed using the open-source Quantum ESPRESSO distribution (version 6.5), the open-source Wannier90 distribution (version 3.0.0), and the open-source PERTURBO code (development version including the Hubbard U term - will be publicly available in a future release).
The following codes of Quantum ESPRESSO were used:
pw.x - self-consistent-field ground-state calculation using density-functional theory (DFT) or
Hubbard-corrected DFT (DFT+U)
ph.x - self-consistent-field linear-response calculation of phonon frequencies using
density-functional perturbation theory (DFPT) or Hubbard-corrected DFPT (DFPT+U)
projwfc.x - projected density of states calculation
pw2wannier90.x - overlap matrices calculation between the Bloch states and the Wannier functions
The following codes of Wannier90 were used:
wannier90.x - Wannier functions calculation
The following codes of PERTURBO were used:
qe2pert.x - electron-phonon matrix elements in the real-space wannier function basis including the Hubbard U term
perturbo.x - electron-phonon matrix elements in the reciprocal space Bloch function basis,
electron-phonon self energy, and the spectral functions calculation
CONTENT OF FOLDERS:
/pw-ph-wann-dftu (calculation of electrons, phonons, and electron-phonon matrix elements performed with Hubbard U)
/scf (folder containing files for the calculation of Bloch functions)
- scf.in, scf.out - input/output files for pw.x
/scf-2 (folder containing files for the calculation of Bloch functions using fixed occupations)
- scf-2.in, scf.out - input/output files for pw.x
/nscf (folder containing files for the calculation of Bloch functions for Wannier function generation)
- nscf.in, nscf.out - input/output files for pw.x
/pdos (folder containing files for the calculation of projected density of states)
- nscf.in, nscf.out - input/output files for pw.x
- pdos.in, coo-pdos.* - input/output files for projwfc.x
/phonon (folder containing files for the calculation of phonons)
- ph-ref.in - input files for ph.x
/wann-up (folder containing files for the calculation of Wannier functions for the 13 spin-up valence bands)
- coo.win, coo.wout, *.mat, *.xyz - input/output files for wannier90.x
- pw2wan.win, pw2wan.wout - input/output files for pw2wannier90.x
/wann-up-d (folder containing files for the calculation of Wannier functions for the 10 spin-up Co 3d bands)
- coo.win, coo.wout, *.mat, *.xyz - input/output files for wannier90.x
- pw2wan.win, pw2wan.wout - input/output files for pw2wannier90.x
All other files in this repository are intermediate files which were
generated during calculations. Their meaning is explained in the
documentation of Wannier90.
/pw-ph-wann-metal (calculation of electrons, phonons, and electron-phonon matrix elements performed without Hubbard U)
/scf (folder containing files for the calculation of Bloch functions)
- scf.in, scf.out - input/output files for pw.x
/nscf (folder containing files for the calculation of Bloch functions for Wannier function generation)
- nscf.in, nscf.out - input/output files for pw.x
/phonon (folder containing files for the calculation of phonons)
- ph-ref.in - input files for ph.x
/wann-up-d (folder containing files for the calculation of Wannier functions for the 10 spin-up Co 3d bands)
- coo.win, coo.wout, *.mat, *.xyz - input/output files for wannier90.x
- pw2wan.win, pw2wan.wout - input/output files for pw2wannier90.x
All other files in this repository are intermediate files which were
generated during calculations. Their meaning is explained in the
documentation of Wannier90.
/qe2pert-3d (calculation of electron-phonon matrix elements in real space for the 10 spin-up Co 3d orbitals - with Hubbard U)
- qe2pert.in - input file for qe2pert.x
- *.mat, *.xyz - output data from Wannier90 to be read in qe2pert.x
Folder 'save' containing the phonon results and 'tmp' containing the Bloch functions are omitted in this collection
/qe2pert-3d-metal (calculation of electron-phonon matrix elements in real space for the 10 spin-up Co 3d orbitals - without Hubbard U)
- qe2pert.in - input file for qe2pert.x
- *.mat, *.xyz - output data from Wannier90 to be read in qe2pert.x
Folder 'save' containing the phonon results and 'tmp' containing the Bloch functions are omitted in this collection
/qe2pert-val (calculation of electron-phonon matrix elements in real space for the 13 spin-up valence band - with Hubbard U)
- qe2pert.in - input file for qe2pert.x
- *.mat, *.xyz - output data from Wannier90 to be read in qe2pert.x
Folder 'save' containing the phonon results and 'tmp' containing the Bloch functions are omitted in this collection
/perturbo (calculation of electron-phonon matrix elements, self-energy, and spectral functions)
/ephmat-3d (folder containing files for the calculation of electron-phonon matrix elements for the 10 spin-up Co 3d bands - with Hubbard U)
- pert.in - input file for perturbo.x
- coo.kf - initial electron momentum coordinate (k) for perturbo.x
- coo_band.qpt - phonon momentum coordinate (q) for perturbo.x
- coo.ephmat - output file containing the electron-phonon matrix elements
/ephmat-3d-metal (folder containing files for the calculation of electron-phonon matrix elements for the 10 spin-up Co 3d bands - without Hubbard U)
- pert.in - input file for perturbo.x
- coo.kf - initial electron momentum coordinate (k) for perturbo.x
- coo_band.qpt - phonon momentum coordinate (q) for perturbo.x
- coo.ephmat - output file containing the electron-phonon matrix elements
/ephmat-val (folder containing files for the calculation of electron-phonon matrix elements for the 13 spin-up valence bands - with Hubbard U)
- pert.in - input file for perturbo.x
- coo.kf - initial electron momentum coordinate (k) for perturbo.x
- coo_band.qpt - phonon momentum coordinate (q) for perturbo.x
- coo.ephmat - output file containing the electron-phonon matrix elements
/imsigma (folder containing files for the calculation of Hubbard contribution to the imaginary part of the electron-phonon self-energy )
- pert.in - input file for perturbo.x
- coo_band.kpt - initial electron momentum coordinate (k) for perturbo.x
- coo.temper - the temperature for the self-energy to be computed for perturbo.x
- coo.imsigma - output file containing the imaginary part of the electron-phonon self-energy
/spectral (folder containing files for the calculation of electron spectral function)
- pert-se.in, pert-se.out - input/output files for calculation of self-energy (imaginary part) in perturbo.x
- pert-resigma.in - input file for calculation of self-energy (real part) in perturbo.x
- coo.resigma - output file for self-energy (real-part)
- coo.selfenergy.h5 - hdf5 database containing the electron-phonon self-energy
- pert-cum.in, pert-cum.out - input/output files for calculation of spectral function in perturbo.x
- coo_spectral_cumulant.h5 - hdf5 database containint the electron spectral function
- coo_band.kpt - initial electron momentum coordinate (k) for perturbo.x
- coo.temper - the temperature for the self-energy to be computed for perturbo.x
- plot-spectral.jl, spec-func4.pdf - script for plotting and the output pdf