{"schema":"rtlab.benchmark.v1","id":"al","generated":"2026-09-09","material":"fcc aluminium","name":"Al","purpose":"Execute the toolkit pipeline stages (pw.x, ph.x with electron-phonon coefficients, q2r.x, matdyn.x) once, end to end, on a material with a known answer. A pipeline check, not a hydride calculation and not a prediction.","material_prediction":false,"hypothesis_relevance":"none","executed":{"date":"2026-09-09","machine":"aarch64","host":"Raspberry Pi 5, 4 cores, 16 GB","quantum_espresso":"7.4 (conda-forge build h0c81c9c_0, openmpi 4.1.6, openblas, fftw 3.3.11)","mpi_processes":4,"runtime_seconds":43,"step_seconds":{"al.scf.fit":2,"al.scf":0,"al.elph":40,"al.q2r":0,"al.matdyn":1},"script":"scripts/rtlab/al_benchmark.sh","analysis":"scripts/rtlab/qe_benchmark.py","raw_outputs":"public/rtlab/data/al-benchmark/ (lambda, a2F.dos1..10, phonon.dos, inputs)"},"inputs":{"pseudopotentials":[{"file":"Al.pz-vbc.UPF","sha256":"4eab06b63f87f07ede2d5a193e6d993a09107167fd6b8647afa807342501d6e5","url":"https://pseudopotentials.quantum-espresso.org/upf_files/Al.pz-vbc.UPF","type":"norm-conserving","functional":"LDA (Perdew-Zunger)"}],"pseudopotential":{"file":"Al.pz-vbc.UPF","sha256":"4eab06b63f87f07ede2d5a193e6d993a09107167fd6b8647afa807342501d6e5","url":"https://pseudopotentials.quantum-espresso.org/upf_files/Al.pz-vbc.UPF","type":"norm-conserving","functional":"LDA (Perdew-Zunger)"},"lattice":"fcc, celldm(1) = 7.5 bohr (the QE example value, not relaxed)","ecutwfc_ry":15.0,"smearing":"Methfessel-Paxton 0.05 Ry","k_mesh_fit":[16,16,16],"k_mesh_scf":[8,8,8],"q_mesh":[4,4,4],"irreducible_q_points":8,"el_ph_sigma_ry":0.005,"el_ph_nsigma":10,"matdyn_k_mesh":[10,10,10],"matdyn_ndos":50,"fermi_energy_ev":8.1818},"convergence_status":"NOT converged: cutoffs, meshes and smearing are the tutorial values. Lambda varies across the double-delta smearing table below; a production calculation would converge the fine k mesh instead.","qe_lambda_table":[{"sigma_ry":0.005,"lambda_qe":0.2077,"dos_ef":1.3388,"omega_ln_k":764.7971,"omega_ln_mev":65.905},{"sigma_ry":0.01,"lambda_qe":0.3921,"dos_ef":1.8818,"omega_ln_k":416.5981,"omega_ln_mev":35.9},{"sigma_ry":0.015,"lambda_qe":0.4033,"dos_ef":2.1232,"omega_ln_k":369.3752,"omega_ln_mev":31.83},{"sigma_ry":0.02,"lambda_qe":0.3813,"dos_ef":2.2498,"omega_ln_k":354.4037,"omega_ln_mev":30.54},{"sigma_ry":0.025,"lambda_qe":0.3615,"dos_ef":2.3298,"omega_ln_k":346.2356,"omega_ln_mev":29.836},{"sigma_ry":0.03,"lambda_qe":0.3518,"dos_ef":2.396,"omega_ln_k":340.1493,"omega_ln_mev":29.312},{"sigma_ry":0.035,"lambda_qe":0.3501,"dos_ef":2.4552,"omega_ln_k":335.3144,"omega_ln_mev":28.895},{"sigma_ry":0.04,"lambda_qe":0.3527,"dos_ef":2.5079,"omega_ln_k":331.584,"omega_ln_mev":28.574},{"sigma_ry":0.045,"lambda_qe":0.3567,"dos_ef":2.553,"omega_ln_k":328.8127,"omega_ln_mev":28.335},{"sigma_ry":0.05,"lambda_qe":0.3605,"dos_ef":2.5896,"omega_ln_k":326.8138,"omega_ln_mev":28.163}],"convergence_check":null,"analysis_by_smearing":[{"sigma_ry":0.005,"lambda_integrated":0.3291,"omega_log_mev":31.761,"omega_2_mev":32.53,"allen_dynes_k":0.412,"eliashberg_k":0.797,"eliashberg_status":"model_solution"},{"sigma_ry":0.01,"lambda_integrated":0.442,"omega_log_mev":30.1,"omega_2_mev":31.201,"allen_dynes_k":2.517,"eliashberg_k":3.488,"eliashberg_status":"model_solution"},{"sigma_ry":0.015,"lambda_integrated":0.4215,"omega_log_mev":29.532,"omega_2_mev":30.777,"allen_dynes_k":1.943,"eliashberg_k":2.793,"eliashberg_status":"model_solution"},{"sigma_ry":0.02,"lambda_integrated":0.3884,"omega_log_mev":29.269,"omega_2_mev":30.588,"allen_dynes_k":1.217,"eliashberg_k":1.887,"eliashberg_status":"model_solution"},{"sigma_ry":0.025,"lambda_integrated":0.3638,"omega_log_mev":29.049,"omega_2_mev":30.428,"allen_dynes_k":0.796,"eliashberg_k":1.329,"eliashberg_status":"model_solution"},{"sigma_ry":0.03,"lambda_integrated":0.3517,"omega_log_mev":28.808,"omega_2_mev":30.249,"allen_dynes_k":0.623,"eliashberg_k":1.089,"eliashberg_status":"model_solution"},{"sigma_ry":0.035,"lambda_integrated":0.3486,"omega_log_mev":28.577,"omega_2_mev":30.079,"allen_dynes_k":0.579,"eliashberg_k":1.025,"eliashberg_status":"model_solution"},{"sigma_ry":0.04,"lambda_integrated":0.3502,"omega_log_mev":28.382,"omega_2_mev":29.944,"allen_dynes_k":0.595,"eliashberg_k":1.046,"eliashberg_status":"model_solution"},{"sigma_ry":0.045,"lambda_integrated":0.3537,"omega_log_mev":28.213,"omega_2_mev":29.839,"allen_dynes_k":0.636,"eliashberg_k":1.101,"eliashberg_status":"model_solution"},{"sigma_ry":0.05,"lambda_integrated":0.3573,"omega_log_mev":28.077,"omega_2_mev":29.765,"allen_dynes_k":0.68,"eliashberg_k":1.16,"eliashberg_status":"model_solution"}],"chosen":{"sigma_ry":0.035,"why":"lambda is flat to within 0.01 for sigma = 0.030 to 0.045 Ry in the QE table; 0.035 Ry sits in the middle of that plateau","lambda_spread_three_smearings":0.0026,"spectrum_file":"data/al-a2F.dat","spectrum_rows":50,"omega_max_mev":41.76,"lambda_integrated":0.3486,"omega_log_mev":28.577,"omega_2_mev":30.079,"allen_dynes_k":0.579,"eliashberg_k":1.025,"eliashberg_status":"model_solution","solver":{"n_matsubara":2048,"n_matsubara_why":"Al's Tc is near 1 K; the 192-point grid cannot resolve that","cutoff_factor":10,"mu_star":0.1}},"reference":{"note":"Comparison values for aluminium. They are the yardstick for this benchmark and have nothing to do with the hydrogen framework.","measured_tc_k":1.2,"literature_lambda_experimental":0.42,"literature_lambda_dft":[0.43,0.44,0.47],"source":{"text":"Waldecker, Bertoni, Ernstorfer and Vorberger, Phys. Rev. X 6, 021003 (2016), which quotes the experimental Tc = 1.2 K and, from Savrasov and Savrasov, Phys. Rev. B 54, 16487 (1996), lambda = 0.42 (experiment) and 0.44 (DFT); their own DFT gives 0.47 and they cite 0.43 from Nechaev et al.","doi":"10.1103/PhysRevX.6.021003","arxiv":"1507.03743","claims":["al-tc","al-lambda"]}},"toolkit":{"zip":"public/rtlab/downloads/rtlab-toolkit.zip","sha256":"e54e6e7f54e4ace4844e21a9767338bf97046c8222f4e6f316ef10dc339e4e68","command":"python -m rtlab analyze --spectrum al-a2F.dat --frequency-unit meV --mu 0.10 --eliashberg --matsubara 2048"},"python":"3.13.5"}