From e47f0c60c890578a35fe4ab70e8dd82ac293279a Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Wed, 14 Aug 2024 17:13:12 +0200 Subject: [PATCH] Generated output files for tutorial 5 using new format --- tutorials/tutorial_5/01-train/h2o_train.json | 2 +- tutorials/tutorial_5/01-train/h2o_train.md | 383 +++++++++ tutorials/tutorial_5/01-train/h2o_train.out | 446 ---------- .../tutorial_5/02-predict/h2o_predict.md | 763 ++++++++++++++++++ 4 files changed, 1147 insertions(+), 447 deletions(-) create mode 100644 tutorials/tutorial_5/01-train/h2o_train.md delete mode 100644 tutorials/tutorial_5/01-train/h2o_train.out create mode 100644 tutorials/tutorial_5/02-predict/h2o_predict.md diff --git a/tutorials/tutorial_5/01-train/h2o_train.json b/tutorials/tutorial_5/01-train/h2o_train.json index 77407adb0..6b143eb32 100644 --- a/tutorials/tutorial_5/01-train/h2o_train.json +++ b/tutorials/tutorial_5/01-train/h2o_train.json @@ -3,7 +3,7 @@ "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, diff --git a/tutorials/tutorial_5/01-train/h2o_train.md b/tutorials/tutorial_5/01-train/h2o_train.md new file mode 100644 index 000000000..47f92e202 --- /dev/null +++ b/tutorials/tutorial_5/01-train/h2o_train.md @@ -0,0 +1,383 @@ + +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** 🎉 diff --git a/tutorials/tutorial_5/01-train/h2o_train.out b/tutorials/tutorial_5/01-train/h2o_train.out deleted file mode 100644 index 1706e7db6..000000000 --- a/tutorials/tutorial_5/01-train/h2o_train.out +++ /dev/null @@ -1,446 +0,0 @@ - _ - | | _____ ___ _ __ _ __ ___ __ _ _ __ ___ - | |/ / _ \ / _ \| '_ \| '_ ` _ \ / _` | '_ \/ __| - | < (_) | (_) | |_) | | | | | | (_| | | | \__ \ - |_|\_\___/ \___/| .__/|_| |_| |_|\__,_|_| |_|___/ - |_| - - Koopmans spectral functional calculations with Quantum ESPRESSO - - version 1.0.1 - - Written by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna - - Please cite the papers listed in h2o_train.bib in work involving this calculation - - ------------------------------------------------------------------------------------------------------------------------- - 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 ------------------------------------------------------------------------------------------------------------------------- - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Predicting screening parameters with machine-learning is an experimental feature; proceed with caution ------------------------------------------------------------------------------------------------------------------------- - - Koopmans DSCF Snapshot 1 of 5 - - Initialization - - Wannierize - - Running 01-scf... done - - Running 02-nscf... done - - Wannierize Block 1 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Wannierize Block 2 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Fold To Supercell - - Running 01-convert_block_1_to_supercell... done - - Running 02-convert_block_2_to_supercell... done - - Running 03-dft_dummy... done - - Running 04-dft_init... done - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Not sure why this was necessary but might need to implement something to cover this behaviour ------------------------------------------------------------------------------------------------------------------------- - - Calculate Screening Via DSCF - - Iteration 1 - - Running 01-ki... done - - Power Spectrum Decomposition - - Convert Orbital Files To XML - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check if compute decomposition is complete (add it as an optional input) ------------------------------------------------------------------------------------------------------------------------- - - Running 01-bin2xml_total_density... done - - Running 02-bin2xml_occ_spin_0_orb_1_density... done - - Running 03-bin2xml_occ_spin_0_orb_2_density... done - - Running 04-bin2xml_occ_spin_0_orb_3_density... done - - Running 05-bin2xml_occ_spin_0_orb_4_density... done - - Running 06-bin2xml_emp_spin_0_orb_5_density... done - - Running 07-bin2xml_emp_spin_0_orb_6_density... done - - Running 02-extract_coefficients_from_xml... ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check_if_compute_decomposition_is_complete (add it as an optional input?) ------------------------------------------------------------------------------------------------------------------------- - done - - Running 03-compute_power_spectrum_orbital_0... done - - Running 04-compute_power_spectrum_orbital_1... done - - Running 05-compute_power_spectrum_orbital_2... done - - Running 06-compute_power_spectrum_orbital_3... done - - Running 07-compute_power_spectrum_orbital_4... done - - Running 08-compute_power_spectrum_orbital_5... done - - Orbital 1 - - Running 01-dft_n-1... done - - Orbital 2 - - Running 01-dft_n-1... done - - Orbital 3 - - Running 01-dft_n-1... done - - Orbital 4 - - Running 01-dft_n-1... done - - Orbital 5 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - Orbital 6 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - α - 1 2 3 4 5 6 - 0 0.600000 0.60000 0.60000 0.600000 0.600000 0.60000 - 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 -0.096451 -0.137783 - - ------------------------------------------------------------------------------------------------------------------------- - 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. ------------------------------------------------------------------------------------------------------------------------- - - Running 03-ki_final... done - - Koopmans DSCF Snapshot 2 of 5 - - Initialization - - Wannierize - - Running 01-scf... done - - Running 02-nscf... done - - Wannierize Block 1 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Wannierize Block 2 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Fold To Supercell - - Running 01-convert_block_1_to_supercell... done - - Running 02-convert_block_2_to_supercell... done - - Running 03-dft_dummy... done - - Running 04-dft_init... done - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Not sure why this was necessary but might need to implement something to cover this behaviour ------------------------------------------------------------------------------------------------------------------------- - - Calculate Screening Via DSCF - - Iteration 1 - - Running 01-ki... done - - Power Spectrum Decomposition - - Convert Orbital Files To XML - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check if compute decomposition is complete (add it as an optional input) ------------------------------------------------------------------------------------------------------------------------- - - Running 01-bin2xml_total_density... done - - Running 02-bin2xml_occ_spin_0_orb_1_density... done - - Running 03-bin2xml_occ_spin_0_orb_2_density... done - - Running 04-bin2xml_occ_spin_0_orb_3_density... done - - Running 05-bin2xml_occ_spin_0_orb_4_density... done - - Running 06-bin2xml_emp_spin_0_orb_5_density... done - - Running 07-bin2xml_emp_spin_0_orb_6_density... done - - Running 02-extract_coefficients_from_xml... ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check_if_compute_decomposition_is_complete (add it as an optional input?) ------------------------------------------------------------------------------------------------------------------------- - done - - Running 03-compute_power_spectrum_orbital_0... done - - Running 04-compute_power_spectrum_orbital_1... done - - Running 05-compute_power_spectrum_orbital_2... done - - Running 06-compute_power_spectrum_orbital_3... done - - Running 07-compute_power_spectrum_orbital_4... done - - Running 08-compute_power_spectrum_orbital_5... done - - Orbital 1 - - Running 01-dft_n-1... done - - Orbital 2 - - Running 01-dft_n-1... done - - Orbital 3 - - Running 01-dft_n-1... done - - Orbital 4 - - Running 01-dft_n-1... done - - Orbital 5 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - Orbital 6 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - α - 1 2 3 4 5 6 - 0 0.600000 0.600000 0.600000 0.60000 0.600000 0.600000 - 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 -0.094028 - - ------------------------------------------------------------------------------------------------------------------------- - 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. ------------------------------------------------------------------------------------------------------------------------- - - Running 03-ki_final... done - - Koopmans DSCF Snapshot 3 of 5 - - Initialization - - Wannierize - - Running 01-scf... done - - Running 02-nscf... done - - Wannierize Block 1 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Wannierize Block 2 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Fold To Supercell - - Running 01-convert_block_1_to_supercell... done - - Running 02-convert_block_2_to_supercell... done - - Running 03-dft_dummy... done - - Running 04-dft_init... done - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Not sure why this was necessary but might need to implement something to cover this behaviour ------------------------------------------------------------------------------------------------------------------------- - - Calculate Screening Via DSCF - - Iteration 1 - - Running 01-ki... done - - Power Spectrum Decomposition - - Convert Orbital Files To XML - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check if compute decomposition is complete (add it as an optional input) ------------------------------------------------------------------------------------------------------------------------- - - Running 01-bin2xml_total_density... done - - Running 02-bin2xml_occ_spin_0_orb_1_density... done - - Running 03-bin2xml_occ_spin_0_orb_2_density... done - - Running 04-bin2xml_occ_spin_0_orb_3_density... done - - Running 05-bin2xml_occ_spin_0_orb_4_density... done - - Running 06-bin2xml_emp_spin_0_orb_5_density... done - - Running 07-bin2xml_emp_spin_0_orb_6_density... done - - Running 02-extract_coefficients_from_xml... ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check_if_compute_decomposition_is_complete (add it as an optional input?) ------------------------------------------------------------------------------------------------------------------------- - done - - Running 03-compute_power_spectrum_orbital_0... done - - Running 04-compute_power_spectrum_orbital_1... done - - Running 05-compute_power_spectrum_orbital_2... done - - Running 06-compute_power_spectrum_orbital_3... done - - Running 07-compute_power_spectrum_orbital_4... done - - Running 08-compute_power_spectrum_orbital_5... done - - Orbital 1 - - Running 01-dft_n-1... done - - Orbital 2 - - Running 01-dft_n-1... done - - Orbital 3 - - Running 01-dft_n-1... done - - Orbital 4 - - Running 01-dft_n-1... done - - Orbital 5 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - Orbital 6 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - α - 1 2 3 4 5 6 - 0 0.600000 0.600000 0.600000 0.60000 0.60000 0.600000 - 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 -0.059664 -0.256215 - - ------------------------------------------------------------------------------------------------------------------------- - 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. ------------------------------------------------------------------------------------------------------------------------- - - Running 03-ki_final... done - - Koopmans DSCF Snapshot 4 of 5 - - Initialization - - Wannierize - - Running 01-scf... done - - Running 02-nscf... done - - Wannierize Block 1 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Wannierize Block 2 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Fold To Supercell - - Running 01-convert_block_1_to_supercell... done - - Running 02-convert_block_2_to_supercell... done - - Running 03-dft_dummy... done - - Running 04-dft_init... done - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Not sure why this was necessary but might need to implement something to cover this behaviour ------------------------------------------------------------------------------------------------------------------------- - - Calculate Screening Via DSCF - - Iteration 1 - - Running 01-ki... done - - Power Spectrum Decomposition - - Convert Orbital Files To XML - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check if compute decomposition is complete (add it as an optional input) ------------------------------------------------------------------------------------------------------------------------- - - Running 01-bin2xml_total_density... done - - Running 02-bin2xml_occ_spin_0_orb_1_density... done - - Running 03-bin2xml_occ_spin_0_orb_2_density... done - - Running 04-bin2xml_occ_spin_0_orb_3_density... done - - Running 05-bin2xml_occ_spin_0_orb_4_density... done - - Running 06-bin2xml_emp_spin_0_orb_5_density... done - - Running 07-bin2xml_emp_spin_0_orb_6_density... done - - Running 02-extract_coefficients_from_xml... ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check_if_compute_decomposition_is_complete (add it as an optional input?) ------------------------------------------------------------------------------------------------------------------------- - done - - Running 03-compute_power_spectrum_orbital_0... done - - Running 04-compute_power_spectrum_orbital_1... done - - Running 05-compute_power_spectrum_orbital_2... done - - Running 06-compute_power_spectrum_orbital_3... done - - Running 07-compute_power_spectrum_orbital_4... done - - Running 08-compute_power_spectrum_orbital_5... done - - Orbital 1 - - Running 01-dft_n-1... done - - Orbital 2 - - Running 01-dft_n-1... done - - Orbital 3 - - Running 01-dft_n-1... done - - Orbital 4 - - Running 01-dft_n-1... done - - Orbital 5 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - Orbital 6 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - α - 1 2 3 4 5 6 - 0 0.600000 0.600000 0.600000 0.600000 0.600000 0.600000 - 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 0.092266 0.708686 0.715767 -0.233903 -0.108281 - - ------------------------------------------------------------------------------------------------------------------------- - 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. ------------------------------------------------------------------------------------------------------------------------- - - Running 03-ki_final... done - - Koopmans DSCF Snapshot 5 of 5 - - Initialization - - Wannierize - - Running 01-scf... done - - Running 02-nscf... done - - Wannierize Block 1 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Wannierize Block 2 - - Running 01-wannier90_preproc... done - - Running 02-pw2wannier90... done - - Running 03-wannier90... done - - Fold To Supercell - - Running 01-convert_block_1_to_supercell... done - - Running 02-convert_block_2_to_supercell... done - - Running 03-dft_dummy... done - - Running 04-dft_init... done - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Not sure why this was necessary but might need to implement something to cover this behaviour ------------------------------------------------------------------------------------------------------------------------- - - Calculate Screening Via DSCF - - Iteration 1 - - Running 01-ki... done - - Power Spectrum Decomposition - - Convert Orbital Files To XML - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check if compute decomposition is complete (add it as an optional input) ------------------------------------------------------------------------------------------------------------------------- - - Running 01-bin2xml_total_density... done - - Running 02-bin2xml_occ_spin_0_orb_1_density... done - - Running 03-bin2xml_occ_spin_0_orb_2_density... done - - Running 04-bin2xml_occ_spin_0_orb_3_density... done - - Running 05-bin2xml_occ_spin_0_orb_4_density... done - - Running 06-bin2xml_emp_spin_0_orb_5_density... done - - Running 07-bin2xml_emp_spin_0_orb_6_density... done - - Running 02-extract_coefficients_from_xml... ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Need to implement check_if_compute_decomposition_is_complete (add it as an optional input?) ------------------------------------------------------------------------------------------------------------------------- - done - - Running 03-compute_power_spectrum_orbital_0... done - - Running 04-compute_power_spectrum_orbital_1... done - - Running 05-compute_power_spectrum_orbital_2... done - - Running 06-compute_power_spectrum_orbital_3... done - - Running 07-compute_power_spectrum_orbital_4... done - - Running 08-compute_power_spectrum_orbital_5... done - - Orbital 1 - - Running 01-dft_n-1... done - - Orbital 2 - - Running 01-dft_n-1... done - - Orbital 3 - - Running 01-dft_n-1... done - - Orbital 4 - - Running 01-dft_n-1... done - - Orbital 5 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - Orbital 6 - - Running 01-pz_print... done - - Running 02-dft_n+1_dummy... done - - Running 03-dft_n+1... done - - α - 1 2 3 4 5 6 - 0 0.600000 0.60000 0.600000 0.600000 0.600000 0.600000 - 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 0.027064 0.37397 0.38485 -0.287828 -0.308915 - - ------------------------------------------------------------------------------------------------------------------------- - 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. ------------------------------------------------------------------------------------------------------------------------- - - Running 03-ki_final... done - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Serialization of Bin2XMLProcess is not implemented (would require rewriting the serialization module to - support circular references) ------------------------------------------------------------------------------------------------------------------------- - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Serialization of ExtractCoefficientsFromXMLProcess is not implemented (would require rewriting the - serialization module to support circular references) ------------------------------------------------------------------------------------------------------------------------- - ------------------------------------------------------------------------------------------------------------------------- - UserWarning: Serialization of ComputePowerSpectrumProcess is not implemented (would require rewriting the - serialization module to support circular references) ------------------------------------------------------------------------------------------------------------------------- - - Workflow complete diff --git a/tutorials/tutorial_5/02-predict/h2o_predict.md b/tutorials/tutorial_5/02-predict/h2o_predict.md new file mode 100644 index 000000000..05dcdb36a --- /dev/null +++ b/tutorials/tutorial_5/02-predict/h2o_predict.md @@ -0,0 +1,763 @@ + +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_predict.bib` in work involving this calculation + +h2o_predict +----------- + +> [!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 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.491291 | 0.576154 | 0.560565 | 0.491663 | 0.447122 | 0.608699 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 2 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.566859 | 0.588328 | 0.522807 | 0.521998 | 0.467255 | 0.549119 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 3 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.572956 | 0.579031 | 0.511804 | 0.507079 | 0.522491 | 0.578475 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 4 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.579284 | 0.583308 | 0.518712 | 0.517387 | 0.500875 | 0.556827 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 5 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.586545 | 0.549919 | 0.511353 | 0.515493 | 0.623179 | 0.397015 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 6 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.577255 | 0.581919 | 0.521259 | 0.516971 | 0.530282 | 0.536405 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 7 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|-------:|---------:|---------:| + | 0 | 0.561836 | 0.581848 | 0.516206 | 0.5205 | 0.451726 | 0.585901 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 8 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.572049 | 0.595366 | 0.543866 | 0.542408 | 0.405701 | 0.545905 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 9 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|--------:| + | 0 | 0.548768 | 0.594412 | 0.508993 | 0.507261 | 0.451001 | 0.54979 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 10 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.557584 | 0.597334 | 0.520721 | 0.519211 | 0.429592 | 0.611618 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 11 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|--------:|---------:|---------:|--------:|---------:| + | 0 | 0.570493 | 0.59744 | 0.544795 | 0.542678 | 0.42195 | 0.519504 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 12 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.588503 | 0.589973 | 0.556208 | 0.554384 | 0.402689 | 0.450284 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 13 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|---------:|---------:|---------:|---------:| + | 0 | 0.595083 | 0.580196 | 0.540117 | 0.535208 | 0.548499 | 0.459095 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 14 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|---------:|-------:|---------:|---------:|--------:| + | 0 | 0.583543 | 0.579593 | 0.5423 | 0.541382 | 0.457817 | 0.47079 | + + - ✅ `03-ki_final_ml` completed + - **Koopmans DSCF Snapshot 15 of 15** + - **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 + + **α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|----:|----:|----:|----:|----:|----:| + | 0 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 | + + **predicted α** + | | 1 | 2 | 3 | 4 | 5 | 6 | + |---:|---------:|--------:|---------:|---------:|--------:|---------:| + | 0 | 0.580167 | 0.57688 | 0.532816 | 0.532875 | 0.47138 | 0.499316 | + + - ✅ `03-ki_final_ml` completed + +**Workflow complete** 🎉