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;
hp.x - the program which computes the Hubbard U parameters using density-functional
perturbation theory;
CONTENT OF FOLDERS AND THE NAME CONVENTIONS (except "pseudopotentials")
- Each folder starts with a prefix which corresponds to the Bulk Mn and Fe calculations ( Fe and Mn ).
- Each folder contains a name of the approach that was used to perform calculations
(DFT or DFT+U ).
- Folders that contain the results computed using DFT+U also contain a
postfix (OAO) with "OAO" meaning orthogonalized atomic orbitals.
In these folders the following files are contained:
for Bulk Fe
- Fe.vcrelax.in, Fe.vcrelax.out - input/output files for the structural optimization using pw.x
- Fe.scf.in, Fe.scf.out - input/output files for the ground-state calculation using pw.x (with smearing)
- Fe.hp.in, Fe.hp.out - input/output files for the calculation of U (and V) using hp.x
- aiida.Hubbard_parameters.dat - output file of hp.x that contains Hubbard parameters
for Bulk Mn
- Mn.vcrelax.in, Mn.vcrelax.out - input/output files for the structural optimization using pw.x
- Mn.scf.in, Mn.scf.out - input/output files for the ground-state calculation using pw.x (with smearing)
- "pseudopotentials" is the folder containing pseudopotentials:
- mn_pbesol_v1.5.uspp.F.UPF - pseudopotential for Mn
- 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