This is a collection of input files, output files, and scripts, which were used to
produce all the data reported in the following publication:
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
"Self-consistent Hubbard parameters from density-functional perturbation theory
in the ultrasoft and projector-augmented wave formulations",
submitted to Phys. Rev. B (2020); arXiv:2011.03271.
Calculations were performed using the open-source Quantum ESPRESSO distribution
(modified version 6.5 that contains the new implementation described in this work).
The results of this work can be reproduced using Quantum ESPRESSO version 6.6.
The distribution can be freely downloaded from www.quantum-espresso.org.
The following codes of Quantum ESPRESSO were used:
pw.x - the code that performs self-consistent-field ground-state calculations
(to obtain total energy, forces, stress, and other properties) using
Hubbard-corrected density-functional theory (DFT+U and DFT+U+V);
hp.x - the code that computes the Hubbard U and V parameters using density-functional
perturbation theory (DFPT).
CONTENT OF FOLDERS:
/LiMnPO4 and /MnPO4 (folders containing files for the calculations for
LiMnPO4 and MnPO4, respectively)
The content of these folders is similar, hence in the following we
describe only the content of the folder /LiMnPO4.
/Self-consistent_Hubbard_parameters (folder containing files for the
self-consistent calculation of Hubbard parameters)
/DFT, /DFT_plus_U, and /DFT_plus_UV contain the files for DFT, DFT+U, and DFT+U+V
calculations (total energies that are used to compute voltages).
Description of the files:
- data.dat - text file with a summary on the convergence of U
- run - script to run the calculations
- LiMnPO4.vcrelax.*.in - input files for vc-relax calculations using pw.x
- LiMnPO4.vcrelax.*.out - output files from vc-relax calculation using pw.x
- LiMnPO4.scf.*.in - input files for SCF calculations using pw.x
- LiMnPO4.scf.*.out - output files from SCF calculations using pw.x
- LiMnPO4.hp.in - input file for hp.x
- LiMnPO4.hp.out - output file from hp.x
- LiMnPO4.Hubbard_parameters.dat - output file from hp.x containing Hubbard U
- parameters.in - input file containing Hubbard U and V
- parameters.out - output file containing Hubbard U and V
/Benchmark_DFPT_vs_LR-cDFT (folder containing files for the benchmarking
of DFPT against LR-cDFT)
/DFPT_DFT_plus_U and /DFPT_DFT_plus_UV correspond to DFPT calculations on top
of DFT+U and DFT+U+V ground states, respectively.
- run - script to run the calculations
- LiMnPO4.scf.*.in - input files for SCF calculations using pw.x
- LiMnPO4.scf.*.out - output files from SCF calculations using pw.x
- LiMnPO4.hp.in - input file for hp.x
- LiMnPO4.hp.out - output file from hp.x
- LiMnPO4.Hubbard_parameters.dat - output file from hp.x containing Hubbard U
- parameters.in - input file containing Hubbard U and V
- parameters.out - output file containing Hubbard U and V
/LR-cDFT_DFT_plus_U and /LR-cDFT_DFT_plus_UV correspond to LR-cDFT calculations
on top of DFT+U and DFT+U+V ground states, respectively.
/results (folder containing the results of DFT+U and DFT+U+V calculations)
- run - script to run the calculations
- LiMnPO4.scf.*.in - input files for SCF calculations using pw.x
- LiMnPO4.scf.*.out - output files from SCF calculations using pw.x
/generate_supercell (folder containing files and the program to generate a supercell)
- generate_supercell.f90 - program to generate a supercell from a primitive cell
- generate_supercell.in - input file for the program generate_supercell.f90
- unitcell_and_atomic_positions.in - input data for the program generate_supercell.f90
- unitcell_and_atomic_positions.out - output data of the program generate_supercell.f90
/calculation_of_Hubbard_parameters (folder containing files for the postprocessing
calculation of the Hubbard parameters)
- 1_prepare_files_dn-over-da - script to parse the files LiMnPO4.scf.*.out and extract
traces of the occupation matrices
- 2_prepare_resp_mat.in - script to the generate the input file (resp_mat.in) for
the program resp_mat.x and execute this program
- pos_LiMnPO4 - data file which is needed for the program resp_mat.x
- file.LiMnPO4 - file which is generated by 1_prepare_files_dn-over-da
and which is needed for resp_mat.x
- dn*.*.da.*.dat - files generated by 1_prepare_files_dn-over-da and which
are needed for the program resp_mat.x
- Hubbard_parameters.dat - output file with the Hubbard parameters which is produced
by the program resp_mat.x
/Li (folder containing files for bulk Li)
- run - script to run the calculations
- Li.scf.in - input file for pw.x
- Li.scf.out - output file of pw.x
/Postprocessing_program_for_LR-cDFT (folder containing the postprocessing program for the
calculation of Hubbard parameters using the LR-cDFT approach based on supercells and finite
differences)
- resp_mat.f90 - postprocessing program for LR-cDFT
/Pseudopotentials (folder containing pseudopotentials)
- li_pbesol_v1.4.uspp.F.UPF - pseudopotential for Li
- mn_pbesol_v1.5.uspp.F.UPF - pseudopotential for Mn
- O.pbesol-n-kjpaw_psl.0.1.UPF - pseudopotential for O
- P.pbesol-n-rrkjus_psl.1.0.0.UPF - pseudopotential for P
These pseudopotentials were chosen using the SSSP library 1.1 (efficiency).
See the paper for more details about the pseudopotentials and their origin.
/Figures (folder containing figures)
- Fig1.pdf - figure 1 of the paper
- Fig2a.agr, Fig2a.png - figure 2a of the paper
- Fig2b.agr, Fig2b.png - figure 2b of the paper
- Fig3.pdf - figure 3 of the paper