This is a collection of input and output files which were used to produce all the data
reported in the following publication:
Ruchika Mahajan, Arti Kashyap, Iurii Timrov,
"Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO2".
Calculations were performed using the open-source Quantum ESPRESSO distribution (version v.6.6, v.7.0),
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 or DFT+U+V);
hp.x - the program which computes the Hubbard U and V parameters using density-functional
perturbation theory;
dos.x - the program which computes the total density of states (DOS);
projwfc.x - the program which computes the projected density of states (PDOS).
CONTENT OF FOLDERS AND THE NAME CONVENTIONS (except "pseudopotentials")
- Each folder starts with a prefix which corresponds to the spin configuration
(Fe doped α-MnO2: A-FM, B-FM, C-FM, D-FiM, E-FiM ) with "FM" meaning ferromagnetic ordering and "FiM" meaning ferrimagnetic ordering.
- Each folder contains a name of the approach that was used to perform calculations
(DFT, DFT+U, or DFT+U+V).
- Folders that contain the results computed using DFT+U or DFT+U+V also contain a
postfix (OAO) with "OAO" meaning orthogonalized atomic orbitals.
In these folders the following files are contained:
- MnO2.vcrelax.in, MnO2.vcrelax.out - input/output files for the structural optimization using pw.x
- MnO2.scf.1.in, MnO2.scf.1.out - input/output files for the ground-state calculation using pw.x (with smearing)
- MnO2.scf.2.in, MnO2.scf.2.out - input/output files for the ground-state calculation using pw.x (no smearing)
- MnO2.hp.in, MnO2.hp.out - input/output files for the calculation of U (and V) using hp.x
- MnO2.Hubbard_parameters.dat - output file of hp.x that contains Hubbard parameters
- MnO2.dos.in, MnO2.dos.out - input/output files for the total DOS calculation using dos.x
- MnO2.dos - output file of dos.x that contains the total DOS
- MnO2.pdos.in, MnO2.pdos.out - input/output files for the PDOS calculation using projwfc.x
- MnO2.pdos_tot - output file of projwfc.x that contains the total DOS and PDOS (summed up)
- aiida.pdos_atm#*(*)_wfc#*(*) - output file of projwfc.x that contains the PDOS for each element and
each orbital (instead of stars there is an atomic type, atomic number,
and the type of the orbital)
- "pseudopotentials" is the folder containing pseudopotentials:
- mn_pbesol_v1.5.uspp.F.UPF - pseudopotential for Mn
- O.pbesol-n-kjpaw_psl.0.1.UPF - pseudopotential for O
- Fe.pbesol-spn-kjpaw psl.0.2.1.UPF - pseudopotential for Fe
These pseudopotentials were taken from the SSSP library:
https://www.materialscloud.org/discover/sssp/table/precesion