This is a collection of input files, output files, and scripts, which were used to produce all the results presented and discussed
in the following publication:
"Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals"
Antimo Marrazzo, and Nicola Colonna
Calculations were performed using Quantum ESPRESSO (QE) v7.1 and v7.3 and Wannier90 v3.1.0
The following codes of Quantum ESPRESSO were used:
pw.x - used to compute the density-functional theory (DFT) ground state
pw2wannier90 - used to interface QE to Wannier90
opengreid.x - used to unfold wfc from the Irreducible Brillouin zone to the full BZ (needed for Hybrid functional band structure)
bands.x - used to generate data file suitable for plotting
kcw.x - used to compute the Koopmans band structures
merge_wann.x - tool to merge separate wannierization files into a unique block-diagonal representation
wannier90.x - used to calculate maximally localized Wannier functions and to perform band structure interpolation
CONTENT OF FOLDERS:
SYSTEM = (GaAs, WSe2, CsPbBr3, CrI3)
│
├── HSE (all SYSTEMs but GaAs)
│ └── CALCULATION = (noSOC, SOC)
│ ├── job.sh Submission script
│ ├── pwscf.in, pwscf.out Input/output self-consistent field calculation
│ └── wannier (only for WSe2 and CrI3)
│ ├── job_og.sh Submission script
│ ├── job_wann.sh Submission script
│ ├── opengrid.in, opengrid.out Input/output wavefunctions unfolding
│ ├── pw2wan.p2wo, pw2wan.p2wi Input/output pw2w90 interface
│ ├── wann_band.dat Wannier interpolated band structure
│ ├── wann_band.gnu Script to plot the Wannier interpolated band structure
│ └── wann.win, wann.wout Input/output of the Wannierization
└── KCW
├── CALCULATION = (SOC, noSOC)
│ ├── 0_dft
│ │ ├── bands.gnu Band structure in a format readable by gnuplot
│ │ ├── bands.in, bands.out Input/output of bands.x
│ │ ├── job.sh Submission script
│ │ ├── pwbands.in, pwbands.out Input/output band structure calculations
│ │ └── pwscf.in, pwscf.out Input/output self-consistent field calculation
│ │
│ ├── 1_wannier
│ │ ├── emp
│ │ │ ├── job.sh Submission script
│ │ │ ├── pw2wan.p2wi, pw2wan.p2wo Input/output pw2w90 interface
│ │ │ ├── wann_band.dat Wannier interpolated band structure
│ │ │ ├── wann_band.gnu Script to plot the Wannier interpolated band structure
│ │ │ ├── wann.win, wann.wout Input/output of the Wannierization
│ │ │ ├── wann_centres.xyz Wannier centres
│ │ │ ├── wann_u_dis.mat Wannier disentangle U matix
│ │ │ └── wann_u.mat Wannier U matrix
│ │ │
│ │ ├── occ
│ │ │ ├── BLOCK = (block_1, block_2, ... )
│ │ │ │ ├── job.sh Submission script
│ │ │ │ ├── pw2wan.p2wi, pw2wan.p2wo Input/output pw2w90 interface
│ │ │ │ ├── wann_band.dat Wannier interpolated band structure
│ │ │ │ ├── wann_band.gnu Script to plot the Wannier interpolated band structure
│ │ │ │ └── wann.win, wann.wout Input/output of the Wannierization
│ │ │ │
│ │ │ ├── merge.sh Submission script for merge_wann.x
│ │ │ ├── plot_bands.gnu gnuplot script to check Wannier interpolation vs ab-initio DFT bands
│ │ │ ├── wann_centres.xyz merged wannier centres (outcome of merge_wann.x)
│ │ │ └── wann_u.mat merged U matrix (outcome of merge_wann.x)
│ │ │
│ │ ├── job_pwscf.sh Submission script for the SCF and NSCF DFT calculation
│ │ ├── job_w2kc.sh Submission script for the wannier to kcw interface
│ │ ├── kc.w2ki, kc.w2ko Input/output kcw.x (calculation = wann2kcw)
│ │ ├── link_wann.sh Script to link U matrices and centers in occ and emp folders
│ │ ├── plot_bands.gnu gnuplot script to check Wannier interpolation vs ab-initio DFT bands
│ │ ├── pwnscf.in, pwnscf.out Input/output non self-consistent field calculation
│ │ └── pwscf.in, pwscf.out Input/output self-consistent field calculation
│ │
│ ├── 2_screening
│ │ ├── job.sh Submission script
│ │ └── kc.ksi, kc.kso Input/output kcw.x (calculation = screening)
│ │
│ ├── 3_hamiltonian_HOW (HOW = beyond2nd || beyond2nd_full || onsite-noalphacorr)
│ │ ├── job.sh Submission script
│ │ ├── kc.khi, kc.kho Input/output kcw.x (calculation = hamiltonian)
│ │ ├── file_alpharef.txt IF PRESENT, contains screening coefficients to be read by kcw.x
│ │ ├── <prefix>.kcw_bands.dat KI band structure (outcome of kcw.x)
│ │ ├── <prefix>.kcw_hr.dat KI Hamiltonian in Real space (outcome of kcw.x)
│ │ ├── <prefix>.kcw_hr_emp.dat KI Hamiltonian in Real space for empty orbitals only (outcome of kcw.x)
│ │ └── <prefix>.kcw_hr_occ.dat KI Hamiltonian in Real space for occupied orbitals only (outcome of kcw.x)
│ │
│ └── 4_postproc
│ ├── job.sh Submission script
│ ├── pw2wan.p2wi, pw2wan.p2wo Input/output pw2w90 interface
│ ├── wann_band.dat Wannier interpolated band structure
│ ├── wann_band.gnu Script to plot the Wannier interpolated band structure
│ └── wann.win, wann.wout Input/output of the Wannierization
│
├── alpha_soc-vs-nosoc.dat Screening coefficients with and without SOC (raw data)
├── ki_bands.png Plot of the KI band structure with and without SOC
├── alpha.png Plot of the screening coefficients with and without SOC
├── plot_alphas.gnu gnuplot script to generate alpha.png (produced by plot_alpha.sh)
├── plot_alphas.sh bash script to parse and plot screening coefficients with and without SOC
└── plot_bands_son-vs_nosoc.gnu gnuplot script to plot KI band structure with and without SOC
Pseudo
└── FUNCTIONAL = (LDA, PBE, PBE_stringent)
├── XXX_r.upf Fully-relativistic pseudopotentials
└── YYY.upf Scalar-relativistic pseudopotentials