Data and scripts to the paper: Ab initio thermodynamic statistical modeling of the miscibility gap and the metal-insulator phase transition in SrTi1-xVxO3

## Description
Input files, scripts, cluster structures, DMFT results and plotted data for the publication above.
SrTi(1-x)V(x)O3 is modeled with the generalized quasichemical approximation (GQCA) using all 22 symmetry-inequivalent 2x2x2 supercells (clusters).
Each cluster was relaxed with DFT (VASP 6.3, PAW-PBE potentials O, Sr_sv, Ti_sv, V), projected onto V-t2g orbitals and solved with DFT+DMFT (TRIQS 3.3, DFTTools, CTSEG solver; U = 4 eV, J = 0.65 eV, beta = 40 eV^-1).
Real-frequency spectra were obtained with TRIQS/Maxent.

## Cluster naming
`S<n>_i<k>_w<g>`: `n` = number of Ti atoms in the cluster (V content x_j = (8-n)/8), `k` = index of the inequivalent configuration, `g` = degeneracy g_j.

## Contents
| Folder / file | Content |
|---|---|
| `cluster_structures/*.cif` | Unrelaxed clusters as generated with the Supercell code |
| `cluster_structures_relaxed/*_CONTCAR` | DFT-relaxed clusters (VASP CONTCAR format) |
| `cluster_DMFT_results/*.h5` | TRIQS HDF5 archives: DFT input (`dft_input`), converged DMFT output (`dmft_output`: G, Sigma, densities), maxent results (`maxent_result_*`) and DC/chemical potential (`user_data`). None for S8 (SrTiO3, no d electrons) |
| `Skripts-input_files/INCAR_relaxation` | VASP input for the structural relaxation |
| `Skripts-input_files/INCAR_projection` | VASP input for the V-d projection (EMIN/EMAX and LOCPROJ adapted per cluster) |
| `Skripts-input_files/DMFT_calc_ctseg.py` | DFT+DMFT calculation (reads/writes `vasp.h5`) |
| `Skripts-input_files/maxent_sig.py` | Analytic continuation of the auxiliary Green's function |
| `Skripts-input_files/maxent_sig_reconstruct.py` | Reconstruction of Sigma(omega) and local A(omega) |
| `output_data/` | Figures of the paper (`.pdf`) and the plotted data (`.dat`, `.txt`, column headers in each file) |

Data in `output_data/`:
- `thermodynamics_data.txt`: excess energies Delta_j of clusters; mixing enthalpy, T*Delta_S and Delta_G for T = 400-2000 K (meV/atom); binodal and spinodal lines (T in K).
- `lattice_parameters_clusters.dat`, `lattice_parameters_avg.dat`: lattice parameters (Å) per cluster and GQCA average with standard deviation.
- `nef_A0_clusters.dat`, `nef_A0_avg.dat`: DFT DOS at the Fermi level and DMFT A(omega=0) (1/eV/f.u.) per cluster and GQCA average.
- `A_clusters.txt`: V-projected A(omega) per cluster (omega in eV, first row).
- `A_sigma_stacked_11.dat`: GQCA-averaged A(omega) (1/eV/f.u.) for x = 0.0-1.0 (omega in eV).
- `p_perc_met.dat`: probability of a metallic site p_met and percolation probability p_perc.

GQCA averages are evaluated at T = 1800 K. x denotes the V content in SrTi(1-x)V(x)O3.