This is a collection of input files, output files, and scripts, which were used to produce all the data
reported in the following publication:
Andrea Floris, Iurii Timrov, Burak Himmetoglu, Nicola Marzari, Stefano de Gironcoli, Matteo Cococcioni,
"Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials",
arXiv:1910.06195.
Calculations were performed using the open-source Quantum ESPRESSO distribution (version 6.4.1),
which can be freely downloaded from www.quantum-espresso.org
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);
q2r.x - the code which performs a Fourier transformation of the matrix of force constants
from reciprocal space to real space;
matdyn.x - the code which computes phonon frequencies using the interpolation technique;
plotband.x - the code which plots the phonon dispersion;
matdyn.x - the code which computes the phonon density of states;
hp.x - the code which computes the Hubbard U parameter using density-functional
perturbation theory
CONTENT OF FOLDERS:
/CoO
/noU (calculation performed without Hubbard U, i.e. U=0)
/withU (calculation performed with Hubbard U)
/calculation_of_U (folder containing files for the calculation of Hubbard U)
- CoO.scf.in, CoO.scf.out - input/output files for pw.x
- CoO.hp.in, CoO.hp.out - input/output files for hp.x
- CoO.Hubbard_parameters.dat - output file containing the value of U
- run - script to run the calculations
/structural_optimization (folder containing files for the structural optimization)
- CoO.vcrelax.in, CoO.vcrelax.out - input/output files for pw.x
- run - script to run the calculations
/phonons (folder containing files for the calculation of phonons)
- CoO.scf.in, CoO.scf.out - input/output files for pw.x
- CoO.ph.*.in, CoO.ph.*.out - input/output files for ph.x
- CoO.q2r.in, CoO.q2r.out - input/output files for q2r.x
- CoO.matdyn.in, CoO.matdyn.out - input/output files for matdyn.x
- CoO.plotband.in, CoO.plotband.out - input/output files for plotband.x
- run - script to run the calculations
All other files in this repository are intermediate files which were
generated during calculations. Their meaning is explained in the
documentation of Quantum ESPRESSO.
/LiCoO2
/noU (calculation performed without Hubbard U, i.e. U=0)
/withU (calculation performed with Hubbard U)
/calculation_of_U (folder containing files for the calculation of Hubbard U)
- LiCoO2.scf.in, LiCoO2.scf.out - input/output files for pw.x
- LiCoO2.hp.in, LiCoO2.hp.out - input/output files for hp.x
- LiCoO2.Hubbard_parameters.dat - output file containing the value of U
- run - script to run the calculations
/structural_optimization (folder containing files for the structural optimization)
- LiCoO2.vcrelax.in, LiCoO2.vcrelax.out - input/output files for pw.x
- run - script to run the calculation
/phonons (folder containing files for the calculation of phonons)
- LiCoO2.scf.in, LiCoO2.scf.out - input/output files for pw.x
- LiCoO2.ph.*.in, LiCoO2.ph.*.out - input/output files for ph.x
- LiCoO2.q2r.in, LiCoO2.q2r.out - input/output files for q2r.x
- LiCoO2.matdyn.in, LiCoO2.matdyn.out - input/output files for matdyn.x
- LiCoO2.plotband.in, LiCoO2.plotband.out - input/output files for plotband.x
- run - script to run the calculations
All other files in this repository are intermediate files which were
generated during calculations. Their meaning is explained in the
documentation of Quantum ESPRESSO.
/pseudopotentials (folder containing pseudopotentials)
- li_pbesol_v1.4.uspp.F.UPF - pseudopotential for Li
- co_pbesol_v1.2.uspp.F.UPF - pseudopotential for Co
- o_pbesol_v1.2.uspp.F.UPF - pseudopotential for O
These are the ultrasoft pseudopotentials (PBEsol functionals) from
the GBRV library: www.physics.rutgers.edu/gbrv
/figures (folder containing figures)
- Fig1.agr, Fig1.ps - Figure 1 of the paper (CoO)
- Fig2.agr, Fig2.ps - Figure 2 of the paper (CoO)
- Fig3.agr, Fig3.ps - Figure 3 of the paper (LiCoO2)
/Supplemental_Material (folder containing the Supplemental Material)
/S1 (Benchmark of DFPT+U for US and PAW PPs on polar insulators)
/S2 (Benchmark of the nonanalytic term of the dynamical matrix in DFPT+U)
/S3 (Benchmark of DFPT+U for metallic systems)
/pseudopotentials (folder containing pseudopotentials)
/figures (folder containing figures)