Index of /data/material-modelling/Al.cif-QuantumEspresso-farhi-20261030-165514

Name	Last modified	Size

Parent Directory		-
settings.toml	2026-10-30 16:50	1.8K
properties.toml	2026-11-01 00:26	143M
properties.h5	2026-11-01 00:26	36M
phonopy_params.yaml	2026-11-01 00:25	38K
material-modelling-log.txt	2026-11-01 00:26	6.0K
force-sets/	2026-10-31 22:41	-
force-constants.npy	2026-10-31 22:41	9.1K
espresso.pwo	2026-11-01 00:25	46K
espresso.pwi	2026-10-31 23:33	1.2K
espresso.err	2026-11-01 00:25	536
data/	2026-11-01 00:26	-
config.toml	2026-10-30 16:49	586
README.html	2026-11-01 00:26	38K
Al4.xml	2026-11-01 00:23	76K
Al4.save/	2026-11-01 00:23	-
Al.cif	2026-10-30 16:49	5.9K

Al4 computation [ESPRESSO]

This page presents an overview of the calculation performed for Al4.

NOTE: This page is refreshed every 3 min as results are produced. Reload manually (Ctrl-R) to force update.

The following computations are requested:

ELECTRONS_ELECTRONS_3D_PHONONS_PHONONS_3D_DIFFRACTION_FLUORESCENCE_XAS

The calculator being used is: ESPRESSO which detailed configuration follows:

Calculator Configuration

{'template': , 'profile': , 'directory': PosixPath('/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514', 'prefix': 'Al4', 'verbosity': 'high', 'tstress': True, 'tprnfor': True, 'disk_io': 'low'}, 'system': {'ecutwfc': 15.0, 'occupations': 'smearing', 'nosym': True, 'noinv': True, 'input_dft': 'PBE', 'smearing': 'mv', 'degauss': 0.009554823852044876}, 'electrons': {'conv_thr': 7.349864501572982e-07, 'electron_maxstep': 200, 'diagonalization': 'david', 'mixing_beta': 0.3}}, 'kpts': (np.int64(4), np.int64(4), np.int64(4)), 'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al1': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al2': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al3': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al4': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al5': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al6': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al7': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al8': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Al9': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}}, 'atoms': Atoms(symbols='Al4', pbc=True, cell=[4.0339, 4.0339, 4.0339], spacegroup_kinds=..., calculator=Espresso(...)), 'results': {}, 'use_cache': True}

The setting used are:

Settings

{'version': '26.10.30', 'atoms': '/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514/Al.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_ELECTRONS_3D_PHONONS_PHONONS_3D_DIFFRACTION_FLUORESCENCE_XAS', 'convergence': 1e-05, 'diffraction_B': 0, 'diffraction_bins': 10000, 'diffraction_qmax': 25, 'directory': '/var/lib/material-modelling/data/Al.cif-QuantumEspresso-farhi-20261030-165514', 'displacement': 0.01, 'ecut': 204.085395, 'eigensolver': 'dav', 'epoints': 101, 'hubbard': 'auto', 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([4, 4, 4]), 'label': 'Al4', 'log': None, 'maxiter': None, 'mpi': 4, 'mpirun': '/usr/bin/mpirun -np 4', 'nbands': None, 'occupations': 0.13, 'parallel_displacements': 'auto', 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'spin': 'auto', 'start_date': 'Fri Oct 30 16:55:18 2026', 'supercell': array([2, 2, 2]), 'temperature': 300, 'to_all': 'True', 'to_hdf5': True, 'to_html': True, 'to_json': True, 'tolerance': 1e-05, 'to_mat': True, 'to_mccode': True, 'to_npy': True, 'to_nrrd': True, 'to_png': True, 'to_svg': True, 'to_toml': True, 'wpoints': 51, 'xas_bins': 10000, 'xas_emax': None, 'xas_emin': None, 'xc': 'PBE', 'xray_energy': 38, 'xray_polar': array([1, 0, 0]), 'smearing': 'semiconductor', 'user_id': 'farhi', 'user_ip': ' [195.221.10.47]', 'chemical_symbols': ['Al', 'Al', 'Al', 'Al'], 'chemical_formula': 'Al4', 'cell_parameters': array([ 4.0339,  4.0339,  4.0339, 90.    , 90.    , 90.    ]), 'kpts_density': np.int64(2048), 'Atoms': Atoms(symbols='Al4', pbc=True, cell=[4.0339, 4.0339, 4.0339], spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell on Fri Oct 30 16:55:19 2026

Generated:

(open full plot)
🖼 bravais_lattice.svg
🖼 Al4.png
💬 This is Al4 CUB(a=4.0339)
💬 Lattice cell parameters [a,b,c, alpha,beta,gamma]=[ 4.0339 4.0339 4.0339 90. 90. 90. ]
💬 The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.
Data files: 📊 Al4.cif (0.7 KB) 📊 Al4.json (0.5 KB)

Ground state on Fri Oct 30 18:21:24 2026

Generated:

💬 properties.h5
💬 Energies are e.g. in [eV].
💬 Refer to the ASE documentation to learn about signification and units.
Data files: 📊 ground-state.toml (0.8 KB)

Properties:

{'angular_momentum': array([0., 0., 0.]), 'center_of_mass': array([1.008475, 1.008475, 1.008475]), 'charges': None, 'dipole_moment': None, 'Fermi_level': 7.6461, 'kinetic_energy': 0.0, 'magnetic_moment': None, 'momenta': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'moments_of_inertia': array([219.52650835, 219.52650835, 219.52650835]), 'potential_energy': -2149.727255416124, 'stress': array([-0.00535194, -0.00535102, -0.00535286, -0. , -0. , 0. ]), 'total_energy': -2149.727255416124}

Electronic density of states on Fri Oct 30 18:21:25 2026

Generated:

Al4 e-DOS in eV wrt Fermi Level 7.6461 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 Al4 e-DOS in eV wrt Fermi Level 7.6461 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Fri Oct 30 21:26:27 2026

ERROR: Command '['/usr/bin/mpirun', '-np', '4', '/usr/bin/pw.x', '-in', 'espresso.pwi']' returned non-zero exit status 143.

Electronic band structure in full BZ on Sat Oct 31 15:56:45 2026

Generated:

Al4 electronic band structure 3d in eV [ESPRESSO] arpes_I H=-0.09 [rlu] (open full plot)
Al4 electronic band structure 3d in eV [ESPRESSO] Sqw_powder_arpes (log10) (open full plot)
🖼 electronic_band_structure_3d_Sqw_powder_arpes.svg
🖼 electronic_band_structure_3d_Sqw_powder_arpes.png
💬 Al4 electronic band structure 3d in eV [ESPRESSO]
💬 The following data is 3D plot arpes_I for H=-0.09
💬 HKL=(-0.09,-0.45:0.45,-0.45:0.45).
💬 Energy=-3.71:8.42 eV
💬 Fermi level Ef=7.9177 eV. Gap=30.70 meV. Xray Polarization=[1 0 0].
💬 Powder average Sqw_powder_arpes cross-section (coherent inelastic)
💬 The electronic_band_structure_3d energy is in [eV], momentum is in [rlu].
💬 Tabulated [HKL,E] data is available in [properties.h5:/electronic_band_structure_3d]. Energy is in /energies, mode polarisation is in /eigenvectors, momentum is in /qpoints.
💬 Refer to [electronic_band_structure_3d.h5:/energies] to get and visualize the 4D [HKLE] cube.
💬 We recommend silx view for H5, and paraview for NRRD.
Data files: 📊 electronic_band_structure_3d.h5 (1.6 MB) 📊 electronic_band_structure_3d.mat (1.4 MB) 📊 electronic_band_structure_3d_energies.npy (104.1 KB) 📊 electronic_band_structure_3d_energies.nrrd (104.3 KB) 📊 electronic_band_structure_3d_arpes_I.npy (1.0 MB) 📊 electronic_band_structure_3d_arpes_I.nrrd (1.0 MB) 📊 electronic_band_structure_3d_Sqw_powder_arpes.npy (38.8 KB) 📊 electronic_band_structure_3d_Sqw_powder_arpes.nrrd (39.0 KB) 📊 electronic_band_structure_3d_Sqw_powder_arpes.h5 (46.7 KB) 📊 data/electronic_band_structure_3d_Sqw_powder_arpes.sqw (74.7 KB) 📊 electronic_band_structure_3d.json (180.7 KB)

Vibrational density of states (harmonic) on Sat Oct 31 22:47:06 2026

Generated:

Al4 phonon density of states (harmonic) in meV [ESPRESSO/PhonoPy] (open full plot)
🖼 phonon_dos.svg
🖼 phonon_dos.png
💬 Al4 phonon density of states (harmonic) in meV [ESPRESSO/PhonoPy]
💬 Tabulated density of states data is available in [properties.h5:/phonon_dos].

Vibrational band structure along k-path (harmonic) on Sat Oct 31 23:38:40 2026

Generated:

Al4 phonon dispersion (harmonic) in meV [ESPRESSO] (open full plot)
Al4 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_neutron (log10) (open full plot)
Al4 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_xray (log10) (open full plot)
🖼 phonon_band_structure_1d.svg
🖼 phonon_band_structure_1d.png
🖼 phonon_band_structure_1d_Sqw_powder_neutron.svg
🖼 phonon_band_structure_1d_Sqw_powder_neutron.png
🖼 phonon_band_structure_1d_Sqw_powder_xray.svg
🖼 phonon_band_structure_1d_Sqw_powder_xray.png
💬 Al4 phonon dispersion (harmonic) in meV [ESPRESSO]
💬 Powder average Sqw_powder_neutron cross-section (coherent inelastic)
💬 Powder average Sqw_powder_xray cross-section (coherent inelastic)
💬 Tabulated band structure data is available in [properties.h5:/phonon_band_structure_1d].
Data files: 📊 phonon_band_structure_1d.h5 (1.1 MB) 📊 phonon_band_structure_1d.mat (1.1 MB) 📊 phonon_band_structure_1d_Sqw_powder_neutron.npy (19.6 KB) 📊 phonon_band_structure_1d_Sqw_powder_neutron.nrrd (19.9 KB) 📊 phonon_band_structure_1d_Sqw_powder_neutron.h5 (27.6 KB) 📊 data/phonon_band_structure_1d_Sqw_powder_neutron.sqw (56.5 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.npy (19.6 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.nrrd (19.9 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.h5 (27.6 KB) 📊 data/phonon_band_structure_1d_Sqw_powder_xray.sqw (52.9 KB)

Vibrational band structure in full BZ (harmonic) on Sun Nov 1 00:31:55 2026

Generated:

Al4 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_neutron H=0.00 [rlu] (open full plot)
Al4 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_xray H=0.00 [rlu] (open full plot)
Al4 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_neutron (log10) (open full plot)
Al4 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_xray (log10) (open full plot)
🖼 phonon_band_structure_3d_Sqw_powder_neutron.svg
🖼 phonon_band_structure_3d_Sqw_powder_neutron.png
🖼 phonon_band_structure_3d_Sqw_powder_xray.svg
🖼 phonon_band_structure_3d_Sqw_powder_xray.png
💬 Al4 phonon dispersion (harmonic) in meV [ESPRESSO]
💬 The following data is 3D plot Sqw_neutron for H=0.00
💬 HKL=(0.00,-1.00:1.00,-1.00:1.00).
💬 Energy=3.08:51.23 meV
💬 The following data is 3D plot Sqw_xray for H=0.00
💬 HKL=(0.00,-1.00:1.00,-1.00:1.00).
💬 Energy=3.08:51.23 meV
💬 Powder average Sqw_powder_neutron cross-section (coherent inelastic)
💬 Powder average Sqw_powder_xray cross-section (coherent inelastic)
💬 The phonon_band_structure_3d energy is in [meV], momentum is in [rlu].
💬 Tabulated [HKL,E] data is available in [properties.h5:/phonon_band_structure_3d]. Energy is in /energies, mode polarisation is in /eigenvectors, momentum is in /qpoints.
💬 Refer to [phonon_band_structure_3d.h5:/energies] to get and visualize the 4D [HKLE] cube.
💬 We recommend silx view for H5, and paraview for NRRD.
Data files: 📊 phonon_band_structure_3d.h5 (31.8 MB) 📊 phonon_band_structure_3d.mat (31.8 MB) 📊 phonon_band_structure_3d_energies.npy (868.3 KB) 📊 phonon_band_structure_3d_energies.nrrd (868.5 KB) 📊 phonon_band_structure_3d_Sqw_neutron.npy (3.6 MB) 📊 phonon_band_structure_3d_Sqw_neutron.nrrd (3.6 MB) 📊 phonon_band_structure_3d_Sqw_xray.npy (3.6 MB) 📊 phonon_band_structure_3d_Sqw_xray.nrrd (3.6 MB) 📊 phonon_band_structure_3d_Sqw_powder_neutron.npy (19.6 KB) 📊 phonon_band_structure_3d_Sqw_powder_neutron.nrrd (19.9 KB) 📊 phonon_band_structure_3d_Sqw_powder_neutron.h5 (27.6 KB) 📊 data/phonon_band_structure_3d_Sqw_powder_neutron.sqw (50.1 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.npy (19.6 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.nrrd (19.8 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.h5 (27.6 KB) 📊 data/phonon_band_structure_3d_Sqw_powder_xray.sqw (46.4 KB)

Powder diffraction I(q) (neutrons and X-rays) on Sun Nov 1 00:31:58 2026

Generated:

Al4 powder diffraction I(q) (open full plot)
$diffraction.svg$
🖼 diffraction.svg
$diffraction.png$
🖼 diffraction.png
💬 Al4 powder diffraction I(q)
💬 Diffraction is computed as I(q) with |q|=4π sinθ/λ in [1/Å], for any incoming wavelength/energy.
💬 X-ray scattering lengths use the incident energy 38 [keV].
💬 Tabulated diffraction data is available in [properties.h5:/diffraction].
Data files: 📊 diffraction.h5 (1.0 MB) 📊 diffraction.mat (1.0 MB)

X-ray fluorescence estimate on Sun Nov 1 00:31:58 2026

Generated:

X-ray fluorescence estimate at Ei=38.0 [keV] (open full plot)
🖼 fluorescence.svg
🖼 fluorescence.png
💬 X-ray fluorescence estimate at Ei=38.0 [keV]
💬 | E0=1.4869 keV: I0=1.8 Al Ka1 | E0=1.4864 keV: I0=0.9 Al Ka2 | E0=1.5541 keV: I0=0.0 Al Kb1 | E0=1.5541 keV: I0=0.0 Al Kb3 | E0=0.072 keV: I0=0.1 Al Ll | E0=0.1122 keV: I0=0.0 Al Lb4 | E0=0.0725 keV: I0=0.0 Al Lb3
💬 Fluorescence intensities are estimates ~ N_atoms * CSb_FluorLine_Kissel(Z, line, Ei=38 keV) [barn/atom], broadened with a Gaussian line width (FWHM) of 0.15 keV.
💬 Tabulated fluorescence data is available in [properties.h5:/fluorescence].
Data files: 📊 fluorescence.h5 (13.0 KB) 📊 fluorescence.mat (1.4 KB)

X-ray absorption spectrum estimate on Sun Nov 1 00:31:59 2026

Generated:

X-ray absorption spectrum estimate (open full plot)
🖼 xas.svg
🖼 xas.png
💬 X-ray absorption spectrum estimate
💬 | E0=0.1177 keV: Al L1 | E0=1.5596 keV: Al K
💬 Edges are marked with dashed vertical red lines. Window [0.100,1.872] keV, incident energy 38.0 keV.
💬 Absorption is estimated as sum_Z N_Z*CS_Photo(Z,E) with edge jumps modulated by the unoccupied eDOS (when computed with 'electrons').
💬 Tabulated XAS data is available in [properties.h5:/xas].
Data files: 📊 xas.h5 (170.6 KB) 📊 xas.mat (157.3 KB)

End of calculation on Sun Nov 1 00:32:12 2026

Generated:

Data files: 📊 properties.h5 (35.8 MB) 📊 properties.toml (142.8 MB)

The computation results are available as an HDF5 file. View it with silx view properties.h5

Duration: 113801.21650338173

End of Report

We recommend to use silx to view HDF5 and NPY files, and paraview for NRRD files.

SOLEIL (c) Synchrotron SOLEIL GRADES/EXP Project code at Gitlab