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Generated output files for tutorial 5 using new format
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elinscott committed Aug 14, 2024
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2 changes: 1 addition & 1 deletion tutorials/tutorial_5/01-train/h2o_train.json
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"task": "trajectory",
"functional": "ki",
"init_orbitals": "mlwfs",
"from_scratch": false,
"from_scratch": true,
"fix_spin_contamination": false,
"pseudo_library": "sg15_v1.0",
"mp_correction": true,
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383 changes: 383 additions & 0 deletions tutorials/tutorial_5/01-train/h2o_train.md
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koopmans
========

*Koopmans spectral functional calculations with `Quantum ESPRESSO`*

⚙️ **Version:** 1.1.0
🧑 **Authors:** Edward Linscott, Nicola Colonna, Riccardo De Gennaro, Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti, Ismaila Dabo, and Nicola Marzari
📝 **Documentation:** https://koopmans-functionals.org
❓ **Support:** https://groups.google.com/g/koopmans-users
🐛 **Report a bug:** https://github.com/epfl-theos/koopmans/issues/new

> [!NOTE] Citing
> Please cite the papers listed in `h2o_train.bib` in work involving this calculation
h2o_train
---------

> [!WARNING] UserWarning
> This system is not cubic and will therefore not have a uniform dielectric tensor. However, the image-correction
> schemes that are currently implemented assume a uniform dielectric. Proceed with caution

> [!WARNING] UserWarning
> Predicting screening parameters with machine-learning is an experimental feature; proceed with caution
- **Koopmans DSCF Snapshot 1 of 5**
- **Initialization**
- **Wannierize**
- ✅ `01-scf` completed
- ✅ `02-nscf` completed
- **Wannierize Block 1**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Wannierize Block 2**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Fold To Supercell**
- ✅ `01-convert_block_1_to_supercell` completed
- ✅ `02-convert_block_2_to_supercell` completed
- ✅ `03-dft_dummy` completed
- ✅ `04-dft_init` completed
- **Calculate Screening Via DSCF**
- **Iteration 1**
- ✅ `01-ki` completed
- **Power Spectrum Decomposition**
- **Convert Orbital Files To XML**
- ✅ `01-bin2xml_total_density` completed
- ✅ `02-bin2xml_occ_spin_0_orb_1_density` completed
- ✅ `03-bin2xml_occ_spin_0_orb_2_density` completed
- ✅ `04-bin2xml_occ_spin_0_orb_3_density` completed
- ✅ `05-bin2xml_occ_spin_0_orb_4_density` completed
- ✅ `06-bin2xml_emp_spin_0_orb_5_density` completed
- ✅ `07-bin2xml_emp_spin_0_orb_6_density` completed
- ✅ `02-extract_coefficients_from_xml` completed
- ✅ `03-compute_power_spectrum_orbital_0` completed
- ✅ `04-compute_power_spectrum_orbital_1` completed
- ✅ `05-compute_power_spectrum_orbital_2` completed
- ✅ `06-compute_power_spectrum_orbital_3` completed
- ✅ `07-compute_power_spectrum_orbital_4` completed
- ✅ `08-compute_power_spectrum_orbital_5` completed
- **Orbital 1**
- ✅ `01-dft_n-1` completed
- **Orbital 2**
- ✅ `01-dft_n-1` completed
- **Orbital 3**
- ✅ `01-dft_n-1` completed
- **Orbital 4**
- ✅ `01-dft_n-1` completed
- **Orbital 5**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed
- **Orbital 6**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed

**α**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|--------:|--------:|---------:|---------:|--------:|
| 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 |
| 1 | 0.574716 | 0.56594 | 0.49966 | 0.499231 | 0.566399 | 0.54828 |
**ΔE_i - λ_ii (eV)**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|---------:|---------:|---------:|-----------:|----------:|
| 0 | 0.213412 | 0.300457 | 0.930696 | 0.938597 | -0.0964506 | -0.137783 |


> [!WARNING] UserWarning
> The screening parameters have been calculated but are not necessarily self-consistent. You may want to increase
> alpha_numsteps to obtain a more accurate result.
- ✅ `03-ki_final` completed
- **Koopmans DSCF Snapshot 2 of 5**
- **Initialization**
- **Wannierize**
- ✅ `01-scf` completed
- ✅ `02-nscf` completed
- **Wannierize Block 1**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Wannierize Block 2**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Fold To Supercell**
- ✅ `01-convert_block_1_to_supercell` completed
- ✅ `02-convert_block_2_to_supercell` completed
- ✅ `03-dft_dummy` completed
- ✅ `04-dft_init` completed
- **Calculate Screening Via DSCF**
- **Iteration 1**
- ✅ `01-ki` completed
- **Power Spectrum Decomposition**
- **Convert Orbital Files To XML**
- ✅ `01-bin2xml_total_density` completed
- ✅ `02-bin2xml_occ_spin_0_orb_1_density` completed
- ✅ `03-bin2xml_occ_spin_0_orb_2_density` completed
- ✅ `04-bin2xml_occ_spin_0_orb_3_density` completed
- ✅ `05-bin2xml_occ_spin_0_orb_4_density` completed
- ✅ `06-bin2xml_emp_spin_0_orb_5_density` completed
- ✅ `07-bin2xml_emp_spin_0_orb_6_density` completed
- ✅ `02-extract_coefficients_from_xml` completed
- ✅ `03-compute_power_spectrum_orbital_0` completed
- ✅ `04-compute_power_spectrum_orbital_1` completed
- ✅ `05-compute_power_spectrum_orbital_2` completed
- ✅ `06-compute_power_spectrum_orbital_3` completed
- ✅ `07-compute_power_spectrum_orbital_4` completed
- ✅ `08-compute_power_spectrum_orbital_5` completed
- **Orbital 1**
- ✅ `01-dft_n-1` completed
- **Orbital 2**
- ✅ `01-dft_n-1` completed
- **Orbital 3**
- ✅ `01-dft_n-1` completed
- **Orbital 4**
- ✅ `01-dft_n-1` completed
- **Orbital 5**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed
- **Orbital 6**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed

**α**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|---------:|---------:|--------:|---------:|---------:|
| 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 |
| 1 | 0.569337 | 0.582594 | 0.508371 | 0.50811 | 0.519749 | 0.570484 |
**ΔE_i - λ_ii (eV)**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|---------:|---------:|---------:|----------:|-----------:|
| 0 | 0.278618 | 0.148526 | 0.850251 | 0.856718 | -0.165157 | -0.0940282 |


> [!WARNING] UserWarning
> The screening parameters have been calculated but are not necessarily self-consistent. You may want to increase
> alpha_numsteps to obtain a more accurate result.
- ✅ `03-ki_final` completed
- **Koopmans DSCF Snapshot 3 of 5**
- **Initialization**
- **Wannierize**
- ✅ `01-scf` completed
- ✅ `02-nscf` completed
- **Wannierize Block 1**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Wannierize Block 2**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Fold To Supercell**
- ✅ `01-convert_block_1_to_supercell` completed
- ✅ `02-convert_block_2_to_supercell` completed
- ✅ `03-dft_dummy` completed
- ✅ `04-dft_init` completed
- **Calculate Screening Via DSCF**
- **Iteration 1**
- ✅ `01-ki` completed
- **Power Spectrum Decomposition**
- **Convert Orbital Files To XML**
- ✅ `01-bin2xml_total_density` completed
- ✅ `02-bin2xml_occ_spin_0_orb_1_density` completed
- ✅ `03-bin2xml_occ_spin_0_orb_2_density` completed
- ✅ `04-bin2xml_occ_spin_0_orb_3_density` completed
- ✅ `05-bin2xml_occ_spin_0_orb_4_density` completed
- ✅ `06-bin2xml_emp_spin_0_orb_5_density` completed
- ✅ `07-bin2xml_emp_spin_0_orb_6_density` completed
- ✅ `02-extract_coefficients_from_xml` completed
- ✅ `03-compute_power_spectrum_orbital_0` completed
- ✅ `04-compute_power_spectrum_orbital_1` completed
- ✅ `05-compute_power_spectrum_orbital_2` completed
- ✅ `06-compute_power_spectrum_orbital_3` completed
- ✅ `07-compute_power_spectrum_orbital_4` completed
- ✅ `08-compute_power_spectrum_orbital_5` completed
- **Orbital 1**
- ✅ `01-dft_n-1` completed
- **Orbital 2**
- ✅ `01-dft_n-1` completed
- **Orbital 3**
- ✅ `01-dft_n-1` completed
- **Orbital 4**
- ✅ `01-dft_n-1` completed
- **Orbital 5**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed
- **Orbital 6**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed

**α**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|---------:|---------:|--------:|--------:|---------:|
| 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 |
| 1 | 0.578944 | 0.552147 | 0.492751 | 0.49322 | 0.58534 | 0.419386 |
**ΔE_i - λ_ii (eV)**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|---------:|---------:|---------:|-----------:|----------:|
| 0 | 0.169357 | 0.434248 | 0.998794 | 0.991985 | -0.0596641 | -0.256215 |


> [!WARNING] UserWarning
> The screening parameters have been calculated but are not necessarily self-consistent. You may want to increase
> alpha_numsteps to obtain a more accurate result.
- ✅ `03-ki_final` completed
- **Koopmans DSCF Snapshot 4 of 5**
- **Initialization**
- **Wannierize**
- ✅ `01-scf` completed
- ✅ `02-nscf` completed
- **Wannierize Block 1**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Wannierize Block 2**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Fold To Supercell**
- ✅ `01-convert_block_1_to_supercell` completed
- ✅ `02-convert_block_2_to_supercell` completed
- ✅ `03-dft_dummy` completed
- ✅ `04-dft_init` completed
- **Calculate Screening Via DSCF**
- **Iteration 1**
- ✅ `01-ki` completed
- **Power Spectrum Decomposition**
- **Convert Orbital Files To XML**
- ✅ `01-bin2xml_total_density` completed
- ✅ `02-bin2xml_occ_spin_0_orb_1_density` completed
- ✅ `03-bin2xml_occ_spin_0_orb_2_density` completed
- ✅ `04-bin2xml_occ_spin_0_orb_3_density` completed
- ✅ `05-bin2xml_occ_spin_0_orb_4_density` completed
- ✅ `06-bin2xml_emp_spin_0_orb_5_density` completed
- ✅ `07-bin2xml_emp_spin_0_orb_6_density` completed
- ✅ `02-extract_coefficients_from_xml` completed
- ✅ `03-compute_power_spectrum_orbital_0` completed
- ✅ `04-compute_power_spectrum_orbital_1` completed
- ✅ `05-compute_power_spectrum_orbital_2` completed
- ✅ `06-compute_power_spectrum_orbital_3` completed
- ✅ `07-compute_power_spectrum_orbital_4` completed
- ✅ `08-compute_power_spectrum_orbital_5` completed
- **Orbital 1**
- ✅ `01-dft_n-1` completed
- **Orbital 2**
- ✅ `01-dft_n-1` completed
- **Orbital 3**
- ✅ `01-dft_n-1` completed
- **Orbital 4**
- ✅ `01-dft_n-1` completed
- **Orbital 5**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed
- **Orbital 6**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed

**α**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|---------:|---------:|---------:|---------:|---------:|
| 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 |
| 1 | 0.565378 | 0.589445 | 0.523162 | 0.522763 | 0.454254 | 0.565805 |
**ΔE_i - λ_ii (eV)**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|----------:|---------:|---------:|----------:|----------:|
| 0 | 0.339028 | 0.0922657 | 0.708686 | 0.715767 | -0.233903 | -0.108281 |


> [!WARNING] UserWarning
> The screening parameters have been calculated but are not necessarily self-consistent. You may want to increase
> alpha_numsteps to obtain a more accurate result.
- ✅ `03-ki_final` completed
- **Koopmans DSCF Snapshot 5 of 5**
- **Initialization**
- **Wannierize**
- ✅ `01-scf` completed
- ✅ `02-nscf` completed
- **Wannierize Block 1**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Wannierize Block 2**
- ✅ `01-wannier90_preproc` completed
- ✅ `02-pw2wannier90` completed
- ✅ `03-wannier90` completed
- **Fold To Supercell**
- ✅ `01-convert_block_1_to_supercell` completed
- ✅ `02-convert_block_2_to_supercell` completed
- ✅ `03-dft_dummy` completed
- ✅ `04-dft_init` completed
- **Calculate Screening Via DSCF**
- **Iteration 1**
- ✅ `01-ki` completed
- **Power Spectrum Decomposition**
- **Convert Orbital Files To XML**
- ✅ `01-bin2xml_total_density` completed
- ✅ `02-bin2xml_occ_spin_0_orb_1_density` completed
- ✅ `03-bin2xml_occ_spin_0_orb_2_density` completed
- ✅ `04-bin2xml_occ_spin_0_orb_3_density` completed
- ✅ `05-bin2xml_occ_spin_0_orb_4_density` completed
- ✅ `06-bin2xml_emp_spin_0_orb_5_density` completed
- ✅ `07-bin2xml_emp_spin_0_orb_6_density` completed
- ✅ `02-extract_coefficients_from_xml` completed
- ✅ `03-compute_power_spectrum_orbital_0` completed
- ✅ `04-compute_power_spectrum_orbital_1` completed
- ✅ `05-compute_power_spectrum_orbital_2` completed
- ✅ `06-compute_power_spectrum_orbital_3` completed
- ✅ `07-compute_power_spectrum_orbital_4` completed
- ✅ `08-compute_power_spectrum_orbital_5` completed
- **Orbital 1**
- ✅ `01-dft_n-1` completed
- **Orbital 2**
- ✅ `01-dft_n-1` completed
- **Orbital 3**
- ✅ `01-dft_n-1` completed
- **Orbital 4**
- ✅ `01-dft_n-1` completed
- **Orbital 5**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed
- **Orbital 6**
- ✅ `01-pz_print` completed
- ✅ `02-dft_n+1_dummy` completed
- ✅ `03-dft_n+1` completed

**α**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|--------:|---------:|---------:|---------:|---------:|
| 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 |
| 1 | 0.583025 | 0.59729 | 0.559323 | 0.558505 | 0.382952 | 0.447094 |
**ΔE_i - λ_ii (eV)**
| | 1 | 2 | 3 | 4 | 5 | 6 |
|---:|---------:|----------:|--------:|--------:|----------:|----------:|
| 0 | 0.181934 | 0.0270643 | 0.37397 | 0.38485 | -0.287828 | -0.308915 |


> [!WARNING] UserWarning
> The screening parameters have been calculated but are not necessarily self-consistent. You may want to increase
> alpha_numsteps to obtain a more accurate result.
- ✅ `03-ki_final` completed

**Workflow complete** 🎉
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