This is a collection of input and output files which were used to
produce the data reported in the following publication:
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
"HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory",
submitted to Comput. Phys. Commun. (2022); arXiv:2203.15684.
Calculations were performed using the open-source Quantum ESPRESSO distribution v7.1.
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:
/LiMn0.5Fe0.5PO4, /Li0.5Mn0.5Fe0.5PO4, and /Mn0.5Fe0.5PO4 contain the subfolders:
/DFT, /DFT+U, and /DFT+U+V
Description of files (prefix can be either LMFPO or MFPO):
- *.scf.1.in - input files for SCF calculations using pw.x (metallic)
- *.scf.1.out - output files from SCF calculations using pw.x (metallic)
- *.scf.2.in - input files for SCF calculations using pw.x (insulating)
- *.scf.2.out - output files from SCF calculations using pw.x (insulating)
- *.hp.in - input file for hp.x
- *.hp.out - output file from hp.x
- *.Hubbard_parameters.dat - output file from hp.x containing Hubbard U (and V)
- HUBBARD.dat - output file with the Hubbard parameters
/Bulk_Li (folder containing files for bulk Li)
- Li.scf.in - input file for pw.x
- Li.scf.out - output file of pw.x
/Pseudopotentials (folder containing pseudopotentials)
- li_pbesol_v1.4.uspp.F.UPF - pseudopotential for Li
- mn_pbesol_v1.5.uspp.F.UPF - pseudopotential for Mn
- Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF - pseudopotential for Fe
- 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.