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a65f762 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 | # Diamond – Step 1: Data Preparation
Generate displaced supercell configurations, run QE DFT, transform to AO basis,
and verify band structure reconstruction.
## Prerequisites
1. **QE pseudopotential**: Place `C.upf` in `../pseudos/`
2. **Siesta pseudopotential**: Place `C.psml` (or appropriate file) in `../aobasis/`
3. **QE on PATH**: Source `~/scripts/tools/qe.sh` or set manually
4. **Conda environments**: `hpro` (HPRO), `deeph` (DeepH)
## Workflow
```bash
# 1. Create input files and directory structure
python prepare.py
# 2. Run QE calculations (SCF + pw2bgw + bands)
python run.py
# 3. Transform Hamiltonians to AO basis via HPRO
python reconstruct.py
# 4. Compare QE and reconstructed band structures
python compare_bands.py
```
## Output
```
data/
disp-01/ .. disp-50/ displaced 2×2×2 supercell SCF + reconstruction
bands/
uc/ pristine unit cell bands
sc/ pristine 2×2×2 supercell bands
kpath.json k-path used for band calculations
band_compare_uc.png QE vs HPRO comparison for unit cell
band_compare_sc.png QE vs HPRO comparison for supercell
```
## Parameters (params.json)
| Key | Description |
|-----|-------------|
| `supercell_size` | Supercell dimensions (default 2×2×2) |
| `n_displacements` | Number of displaced configs (default 50) |
| `displacement_groups` | Amplitude groups in Angstrom |
| `reconstruction.method` | `"original"` (real-space H(R)) |
| `reconstruction.nbnd` | Bands to include in reconstruction comparison |
| `cluster.run_sh` | Path to cluster submission script (null = local) |
|